Final Magnetic Moment0.000 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingNM |
Formation Energy / Atom0.000 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.000 eVThe energy of decomposition of this material into the set of most stable materials at this chemical composition, in eV/atom. Stability is tested against all potential chemical combinations that result in the material's composition. For example, a Co2O3 structure would be tested for decomposition against other Co2O3 structures, against Co and O2 mixtures, and against CoO and O2 mixtures. |
Density2.28 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap0.853 eVIn general, band gaps computed with common exchange-correlation functionals such as the LDA and GGA are severely underestimated. Typically the disagreement is reported to be ~50% in the literature. Some internal testing by the Materials Project supports these statements; typically, we find that band gaps are underestimated by ~40%. We additionally find that several known insulators are predicted to be metallic. |
Hermann MauguinFd3m [227] |
HallF 4d 2 3 1d |
Point Groupm3m |
Crystal Systemcubic |
Topological Classificationtrivial*
|
SubclassificationLCEBR†
|
Calculated powder diffraction pattern; note that peak spacings may be affected due to inaccuracies in calculated cell volume, which is typically overestimated on average by 3% (+/- 6%)
Select an element to display a spectrum averaged over all sites of that element in the structure.
Apply Gaussian smoothing:
Download spectra for every symmetrically equivalent absorption site in the structure.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
Al (mp-134) | <1 1 0> | <1 1 0> | 0.000 | 253.8 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 0.000 | 29.9 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 0.000 | 42.3 |
CeO2 (mp-20194) | <1 1 1> | <1 1 1> | 0.000 | 51.8 |
LiGaO2 (mp-5854) | <1 0 1> | <1 0 0> | 0.006 | 89.7 |
C (mp-66) | <1 1 1> | <1 1 1> | 0.007 | 155.4 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 0.008 | 149.5 |
SiC (mp-7631) | <1 0 1> | <1 0 0> | 0.011 | 239.3 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 0.011 | 253.8 |
CaCO3 (mp-3953) | <0 0 1> | <1 1 1> | 0.012 | 155.4 |
NdGaO3 (mp-3196) | <0 1 1> | <1 0 0> | 0.020 | 209.3 |
Te2Mo (mp-602) | <0 0 1> | <1 1 1> | 0.023 | 207.2 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 1 1> | 0.034 | 51.8 |
MgAl2O4 (mp-3536) | <1 0 0> | <1 0 0> | 0.039 | 269.2 |
C (mp-48) | <0 0 1> | <1 1 1> | 0.041 | 207.2 |
TbScO3 (mp-31119) | <0 0 1> | <1 1 0> | 0.042 | 126.9 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 0.046 | 269.2 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 0.055 | 239.3 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 0.067 | 169.2 |
BaF2 (mp-1029) | <1 1 1> | <1 1 1> | 0.069 | 207.2 |
GdScO3 (mp-5690) | <0 0 1> | <1 1 0> | 0.069 | 126.9 |
NdGaO3 (mp-3196) | <0 1 0> | <1 1 0> | 0.088 | 42.3 |
TiO2 (mp-2657) | <1 0 1> | <1 1 0> | 0.100 | 126.9 |
Ge (mp-32) | <1 0 0> | <1 0 0> | 0.105 | 269.2 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 0> | 0.114 | 126.9 |
Ag (mp-124) | <1 1 1> | <1 1 1> | 0.115 | 207.2 |
WSe2 (mp-1821) | <0 0 1> | <1 1 1> | 0.116 | 155.4 |
MoSe2 (mp-1634) | <0 0 1> | <1 1 1> | 0.117 | 155.4 |
GaP (mp-2490) | <1 0 0> | <1 0 0> | 0.119 | 29.9 |
GaP (mp-2490) | <1 1 0> | <1 1 0> | 0.128 | 42.3 |
GaP (mp-2490) | <1 1 1> | <1 1 1> | 0.131 | 51.8 |
C (mp-66) | <1 1 0> | <1 1 0> | 0.146 | 338.4 |
LiGaO2 (mp-5854) | <0 0 1> | <1 1 0> | 0.160 | 84.6 |
Cu (mp-30) | <1 0 0> | <1 0 0> | 0.162 | 119.6 |
MoSe2 (mp-1634) | <1 0 0> | <1 1 0> | 0.172 | 253.8 |
Cu (mp-30) | <1 1 0> | <1 1 0> | 0.174 | 169.2 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 0.187 | 269.2 |
CaF2 (mp-2741) | <1 0 0> | <1 0 0> | 0.189 | 29.9 |
TiO2 (mp-390) | <1 1 1> | <1 0 0> | 0.194 | 329.0 |
SiO2 (mp-6930) | <0 0 1> | <1 1 1> | 0.199 | 155.4 |
CaF2 (mp-2741) | <1 1 0> | <1 1 0> | 0.203 | 42.3 |
Al (mp-134) | <1 0 0> | <1 0 0> | 0.207 | 149.5 |
CaF2 (mp-2741) | <1 1 1> | <1 1 1> | 0.208 | 51.8 |
YAlO3 (mp-3792) | <1 0 1> | <1 0 0> | 0.214 | 149.5 |
YVO4 (mp-19133) | <1 1 0> | <1 0 0> | 0.222 | 329.0 |
Au (mp-81) | <1 1 1> | <1 1 1> | 0.226 | 207.2 |
LiGaO2 (mp-5854) | <1 0 0> | <1 0 0> | 0.237 | 179.4 |
TeO2 (mp-2125) | <1 1 0> | <1 0 0> | 0.243 | 299.1 |
InSb (mp-20012) | <1 1 0> | <1 1 0> | 0.248 | 126.9 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 0.249 | 269.2 |
* indicates reconstructed surface.
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
144 | 53 | 53 | 0 | 0 | 0 |
53 | 144 | 53 | 0 | 0 | 0 |
53 | 53 | 144 | 0 | 0 | 0 |
0 | 0 | 0 | 75 | 0 | 0 |
0 | 0 | 0 | 0 | 75 | 0 |
0 | 0 | 0 | 0 | 0 | 75 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
8.7 | -2.3 | -2.3 | 0 | 0 | 0 |
-2.3 | 8.7 | -2.3 | 0 | 0 | 0 |
-2.3 | -2.3 | 8.7 | 0 | 0 | 0 |
0 | 0 | 0 | 13.4 | 0 | 0 |
0 | 0 | 0 | 0 | 13.4 | 0 |
0 | 0 | 0 | 0 | 0 | 13.4 |
Shear Modulus GV63 GPa |
Bulk Modulus KV83 GPa |
Shear Modulus GR59 GPa |
Bulk Modulus KR83 GPa |
Shear Modulus GVRH61 GPa |
Bulk Modulus KVRH83 GPa |
Elastic Anisotropy0.30 |
Poisson's Ratio0.20 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
13.00 | 0.00 | 0.00 |
0.00 | 13.00 | 0.00 |
0.00 | 0.00 | 13.00 |
Dielectric Tensor εij (total) |
||
---|---|---|
13.00 | 0.00 | 0.00 |
0.00 | 13.00 | 0.00 |
0.00 | 0.00 | 13.00 |
Polycrystalline dielectric constant
εpoly∞
13.00
|
Polycrystalline dielectric constant
εpoly
13.00
|
Refractive Index n3.61 |
Potentially ferroelectric?Unknown |
Equation | E0 (eV) | V0 (Å3) | B | C | |||
---|---|---|---|---|---|---|---|
mie_gruneisen | -5.424 | 20.458 | 4.886 | 5.780 | |||
pack_evans_james | -5.424 | 20.459 | 0.541 | 3.262 | |||
vinet | -5.425 | 20.447 | 4.965 | 4.987 | |||
tait | -5.425 | 20.445 | 0.548 | 5.394 | |||
birch_euler | -5.424 | 20.456 | 0.612 | 0.269 | |||
pourier_tarantola | -5.426 | 20.442 | 0.094 | 2.318 | |||
birch_lagrange | -5.432 | 20.451 | 0.347 | 5.990 | |||
murnaghan | -5.423 | 20.478 | 0.529 | 3.139 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Zn3CrS4 (mp-1080726) | 0.0175 | 0.324 | 3 |
Zn3CrSe4 (mp-1095028) | 0.0124 | 0.123 | 3 |
Zn3CrTe4 (mp-1087545) | 0.0105 | 0.115 | 3 |
CdSnSb2 (mp-10063) | 0.0250 | 0.000 | 3 |
GaCuS2 (mp-5238) | 0.0192 | 0.000 | 3 |
FeCu2GeS4 (mp-917359) | 0.0383 | 0.185 | 4 |
CoCu2GeS4 (mp-6498) | 0.0382 | 0.055 | 4 |
CoCu2GeS4 (mp-560428) | 0.0476 | 0.055 | 4 |
FeCu2GeS4 (mp-22053) | 0.0260 | 0.185 | 4 |
FeCu2GeSe4 (mp-1087471) | 0.0871 | 0.035 | 4 |
ZnO (mp-1986) | 0.0000 | 0.007 | 2 |
InSb (mp-20012) | 0.0000 | 0.000 | 2 |
YN (mp-13099) | 0.0000 | 0.248 | 2 |
AlAs (mp-2172) | 0.0000 | 0.000 | 2 |
HgS (mp-1123) | 0.0000 | 0.000 | 2 |
O2 (mp-1057818) | 0.0000 | 1.882 | 1 |
Sn (mp-117) | 0.0000 | 0.000 | 1 |
C (mp-66) | 0.0000 | 0.136 | 1 |
Ge (mp-32) | 0.0000 | 0.000 | 1 |
Se (mp-12771) | 0.0000 | 0.514 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Si |
Final Energy/Atom-5.4234 eV |
Corrected Energy-10.8468 eV
Uncorrected energy = -10.8468 eV
Corrected energy = -10.8468 eV
|
Displaying lattice parameters for primitive cell; note that calculated cell volumes are typically overestimated on average by 3% (+/- 6%). Note the primitive cell may appear less symmetric than the conventional cell representation (see "Structure Type" selector below the 3d structure)