Skip to main content
Search NREL.gov
Search
Computational Science Center
Materials Database
Home
Query
Help
Disclaimer
Required elements subset:
At most
these elements
Exactly
these elements
At least
all these elements
Formula:
exactly this formula
Required elements:
Forbidden Elements:
Filter:
(Filter info:
emass
(DOS effective mass for electrons, T=1000K),
energy
(total energy, per atom, eV/Atom),
gap
(bandgap, eV),
gapd
(direct bandgap, eV),
hmass
(DOS effective mass for holes, T=1000K),
netcharge
(net charge),
pressure
(final pressure, Kbar),
stable
(qhull stability)
Example:
gap > 0.2 and gap < 0.8 and netcharge = 0 and stable = true
Standards:
(Examples:
fere, gwvd, post-lopt)
Standards help
Keywords:
(Examples:
enthalpy)
View:
General
Thermochemistry
GW_Bandgap
(Changing the
View
and clicking
Submit
will reset the standards and columns.)
Show columns:
id
MatDB ID
sorted formula
sorted chemical formula
ΔH
f
(eV/atom)
final enthalpy, eV/atom
Stb
qhull stability
ΔH
GS
enthalpy wrt ground state
ΔH
Decomp
enthalpy wrt decomp
ΔE
GS
energyperatom wrt ground state
ICSD SG
ICSD space group number
final SG
final space group number
E
tot
(eV/Atom)
total energy, per atom, eV/Atom
minID
id having min energy for this formula
ΔEcbm
gwvd: Ecbm - parentEcbm: difference in conduction band minimum energy, eV
ΔEvbm
gwvd: Evbm - parentEvbm: difference in valence band maximum energy, eV
ε
e
(IP)
static electronic dielectric constant (independent particle)
ε
e
(TDDFT)
static electronic dielectric constant (TD-DFT)
ε
e
(post-lopt)
static electronic dielectric constant (from post-lopt)
E
g
(eV)
bandgap, eV
E
g,d
(eV)
direct bandgap, eV
m
e
*
/m
0
DOS effective mass for electrons, T=1000K
m
h
*
/m
0
DOS effective mass for holes, T=1000K
netCharge
net charge
pressure
final pressure, Kbar
mag mom
magnetic moment
numSpin
number of spin values: 1(non-polarized) or 2(polarized)
icsdId
ICSD id
lastName
Last name of the researcher.
standards
standards
keywords
keywords
parents
parents
Sort order:
sorted chemical formula, increasing
sorted chemical formula, decreasing
chemical formula, increasing
chemical formula, decreasing
total energy, per atom, eV/Atom, increasing
total energy, per atom, eV/Atom, decreasing
final enthalpy, eV/atom, increasing
final enthalpy, eV/atom, decreasing
bandgap, eV, increasing
bandgap, eV, decreasing
direct bandgap, eV, increasing
direct bandgap, eV, decreasing
net charge, increasing
net charge, decreasing
MatDB ID, increasing
MatDB ID, decreasing
Hide dups:
(Hide duplicate FERE entries for each formula and ICSD space group.)
Output format:
HTML
CSV