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 / Atom-0.407 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. |
Density2.95 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap1.466 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 MauguinF43m [216] |
HallF 4 2 3 |
Point Group43m |
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] |
---|---|---|---|---|
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 0.000 | 165.4 |
GaN (mp-804) | <0 0 1> | <1 1 1> | 0.000 | 35.8 |
CdS (mp-672) | <0 0 1> | <1 1 1> | 0.002 | 107.4 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 0.007 | 165.4 |
SiC (mp-11714) | <0 0 1> | <1 1 1> | 0.009 | 107.4 |
SrTiO3 (mp-4651) | <1 0 1> | <1 1 1> | 0.010 | 107.4 |
SiC (mp-7631) | <0 0 1> | <1 1 1> | 0.012 | 107.4 |
Ge (mp-32) | <1 0 0> | <1 0 0> | 0.012 | 165.4 |
PbS (mp-21276) | <1 1 1> | <1 1 1> | 0.012 | 250.7 |
CsI (mp-614603) | <1 1 0> | <1 1 0> | 0.013 | 87.7 |
CsI (mp-614603) | <1 1 1> | <1 1 1> | 0.014 | 107.4 |
LiGaO2 (mp-5854) | <1 0 1> | <1 0 0> | 0.016 | 268.8 |
Te2Mo (mp-602) | <0 0 1> | <1 1 1> | 0.017 | 143.2 |
SrTiO3 (mp-4651) | <1 0 0> | <1 1 0> | 0.024 | 87.7 |
MgAl2O4 (mp-3536) | <1 0 0> | <1 0 0> | 0.030 | 268.8 |
C (mp-48) | <0 0 1> | <1 1 1> | 0.031 | 143.2 |
LiGaO2 (mp-5854) | <1 0 0> | <1 1 0> | 0.034 | 175.4 |
LiNbO3 (mp-3731) | <1 0 1> | <1 1 0> | 0.043 | 233.9 |
YAlO3 (mp-3792) | <0 1 0> | <1 1 0> | 0.047 | 116.9 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 0.050 | 82.7 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 0.053 | 321.6 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 1 1> | 0.060 | 107.4 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 0.067 | 227.4 |
ZnTe (mp-2176) | <1 1 0> | <1 1 0> | 0.068 | 321.6 |
WS2 (mp-224) | <1 0 1> | <1 0 0> | 0.081 | 186.1 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 0.088 | 41.3 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 0.090 | 103.4 |
C (mp-66) | <1 0 0> | <1 0 0> | 0.092 | 103.4 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 0.094 | 58.5 |
MgF2 (mp-1249) | <1 0 0> | <1 0 0> | 0.094 | 248.1 |
LiGaO2 (mp-5854) | <1 1 0> | <1 1 1> | 0.094 | 143.2 |
TiO2 (mp-390) | <0 0 1> | <1 0 0> | 0.111 | 186.1 |
Cu (mp-30) | <1 0 0> | <1 0 0> | 0.111 | 103.4 |
Al (mp-134) | <1 0 0> | <1 0 0> | 0.140 | 82.7 |
YVO4 (mp-19133) | <1 1 0> | <1 1 0> | 0.140 | 263.1 |
MgO (mp-1265) | <1 0 0> | <1 0 0> | 0.149 | 165.4 |
ZrO2 (mp-2858) | <0 1 1> | <1 0 0> | 0.149 | 351.5 |
LiGaO2 (mp-5854) | <0 1 0> | <1 0 0> | 0.153 | 165.4 |
BN (mp-984) | <1 1 1> | <1 0 0> | 0.154 | 268.8 |
SrTiO3 (mp-4651) | <0 0 1> | <1 1 1> | 0.155 | 250.7 |
MgO (mp-1265) | <1 1 0> | <1 1 0> | 0.159 | 233.9 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 0.161 | 263.1 |
MgF2 (mp-1249) | <1 0 1> | <1 1 0> | 0.181 | 263.1 |
KP(HO2)2 (mp-23959) | <0 1 0> | <1 0 0> | 0.184 | 310.1 |
WS2 (mp-224) | <0 0 1> | <1 1 1> | 0.186 | 35.8 |
MoS2 (mp-1434) | <0 0 1> | <1 1 1> | 0.187 | 35.8 |
YAlO3 (mp-3792) | <1 0 1> | <1 0 0> | 0.189 | 248.1 |
NdGaO3 (mp-3196) | <1 0 0> | <1 1 0> | 0.212 | 87.7 |
TeO2 (mp-2125) | <1 0 1> | <1 0 0> | 0.227 | 310.1 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 0.233 | 82.7 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
337 | 72 | 72 | 0 | 0 | 0 |
72 | 337 | 72 | 0 | 0 | 0 |
72 | 72 | 337 | 0 | 0 | 0 |
0 | 0 | 0 | 186 | 0 | 0 |
0 | 0 | 0 | 0 | 186 | 0 |
0 | 0 | 0 | 0 | 0 | 186 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
3.2 | -0.6 | -0.6 | 0 | 0 | 0 |
-0.6 | 3.2 | -0.6 | 0 | 0 | 0 |
-0.6 | -0.6 | 3.2 | 0 | 0 | 0 |
0 | 0 | 0 | 5.4 | 0 | 0 |
0 | 0 | 0 | 0 | 5.4 | 0 |
0 | 0 | 0 | 0 | 0 | 5.4 |
Shear Modulus GV164 GPa |
Bulk Modulus KV161 GPa |
Shear Modulus GR160 GPa |
Bulk Modulus KR161 GPa |
Shear Modulus GVRH162 GPa |
Bulk Modulus KVRH161 GPa |
Elastic Anisotropy0.14 |
Poisson's Ratio0.12 |
Piezoelectric Tensor eij (C/m2) |
|||||
---|---|---|---|---|---|
0.00000 | 0.00000 | 0.00000 | -0.02118 | 0.00000 | 0.00000 |
0.00000 | 0.00000 | 0.00000 | 0.00000 | -0.02118 | 0.00000 |
0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.00000 | -0.02118 |
Piezoelectric Modulus ‖eij‖max0.02118 C/m2 |
Crystallographic Direction vmax |
---|
1.00000 |
0.00000 |
0.00000 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
9.19 | 0.00 | 0.00 |
0.00 | 9.19 | 0.00 |
0.00 | 0.00 | 9.19 |
Dielectric Tensor εij (total) |
||
---|---|---|
9.28 | 0.00 | 0.00 |
0.00 | 9.28 | 0.00 |
0.00 | 0.00 | 9.28 |
Polycrystalline dielectric constant
εpoly∞
9.19
|
Polycrystalline dielectric constant
εpoly
9.28
|
Refractive Index n3.03 |
Potentially ferroelectric?Unknown |
Equation | E0 (eV) | V0 (Å3) | B | C | |||
---|---|---|---|---|---|---|---|
mie_gruneisen | -6.454 | 11.757 | 8.988 | 4.329 | |||
pack_evans_james | -6.454 | 11.757 | 0.997 | 2.780 | |||
vinet | -6.454 | 11.753 | 9.096 | 4.227 | |||
tait | -6.454 | 11.750 | 1.009 | 4.890 | |||
birch_euler | -6.454 | 11.756 | 1.127 | -0.211 | |||
pourier_tarantola | -6.455 | 11.752 | 0.170 | 1.812 | |||
birch_lagrange | -6.460 | 11.755 | 0.622 | 5.573 | |||
murnaghan | -6.453 | 11.766 | 0.977 | 2.684 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Zn3CrS4 (mp-1080726) | 0.0175 | 0.129 | 3 |
Zn3CrSe4 (mp-1095028) | 0.0124 | 0.287 | 3 |
Zn3CrTe4 (mp-1087545) | 0.0105 | 0.114 | 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 | 0.036 | 4 |
MoN (mp-13034) | 0.0000 | 0.325 | 2 |
BeSe (mp-1541) | 0.0000 | 0.000 | 2 |
SnTe (mp-16364) | 0.0000 | 0.252 | 2 |
PtN (mp-13174) | 0.0000 | 0.945 | 2 |
BeO (mp-1778) | 0.0000 | 0.007 | 2 |
Si (mp-149) | 0.0000 | 0.000 | 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: B P |
Final Energy/Atom-6.4538 eV |
Corrected Energy-12.9077 eV
-12.9077 eV = -12.9077 eV (uncorrected energy)
|
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)