Final Magnetic Moment0.007 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 / Atom0.721 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom1.553 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. |
Density3.19 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToTiB |
Band Gap0.000 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 ClassificationSM*
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SubclassificationESFD†
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Crossing TypePoint
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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.
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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] |
---|---|---|---|---|
YVO4 (mp-19133) | <1 0 1> | <1 1 0> | -0.243 | 69.7 |
LiGaO2 (mp-5854) | <0 1 0> | <1 0 0> | -0.242 | 98.5 |
LiGaO2 (mp-5854) | <0 0 1> | <1 1 0> | -0.199 | 139.3 |
DyScO3 (mp-31120) | <1 0 1> | <1 1 0> | -0.172 | 278.6 |
TbScO3 (mp-31119) | <1 0 1> | <1 1 0> | -0.159 | 278.6 |
BN (mp-984) | <1 1 0> | <1 0 0> | -0.096 | 270.9 |
ZrO2 (mp-2858) | <0 1 1> | <1 1 0> | -0.059 | 313.4 |
BN (mp-984) | <1 0 0> | <1 0 0> | -0.056 | 270.9 |
Mg (mp-153) | <1 1 0> | <1 1 0> | -0.052 | 174.1 |
Mg (mp-153) | <0 0 1> | <1 0 0> | -0.049 | 221.6 |
InP (mp-20351) | <1 0 0> | <1 1 1> | -0.041 | 213.3 |
Ag (mp-124) | <1 1 1> | <1 0 0> | -0.039 | 147.8 |
YVO4 (mp-19133) | <1 1 1> | <1 0 0> | -0.036 | 246.3 |
SiO2 (mp-6930) | <1 0 0> | <1 1 0> | -0.030 | 139.3 |
BN (mp-984) | <1 0 1> | <1 1 0> | -0.029 | 243.8 |
CdWO4 (mp-19387) | <0 1 0> | <1 0 0> | -0.025 | 320.1 |
TiO2 (mp-390) | <1 0 0> | <1 1 1> | -0.020 | 298.6 |
NdGaO3 (mp-3196) | <0 0 1> | <1 0 0> | -0.020 | 123.1 |
ZrO2 (mp-2858) | <1 1 0> | <1 1 0> | -0.001 | 278.6 |
Ni (mp-23) | <1 0 0> | <1 0 0> | 0.000 | 24.6 |
Ni (mp-23) | <1 1 0> | <1 1 0> | 0.000 | 34.8 |
TePb (mp-19717) | <1 1 1> | <1 1 1> | 0.000 | 298.6 |
LiGaO2 (mp-5854) | <1 1 1> | <1 1 0> | 0.000 | 278.6 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 0.002 | 197.0 |
GaN (mp-804) | <0 0 1> | <1 1 1> | 0.003 | 170.6 |
MgF2 (mp-1249) | <1 0 0> | <1 0 0> | 0.003 | 320.1 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 0.003 | 197.0 |
CsI (mp-614603) | <1 0 0> | <1 0 0> | 0.005 | 123.1 |
Ga2O3 (mp-886) | <1 1 -1> | <1 1 0> | 0.006 | 243.8 |
CaCO3 (mp-3953) | <1 0 0> | <1 0 0> | 0.006 | 172.4 |
C (mp-48) | <1 0 0> | <1 0 0> | 0.007 | 270.9 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 0.009 | 139.3 |
ZnSe (mp-1190) | <1 1 1> | <1 1 1> | 0.009 | 170.6 |
ZrO2 (mp-2858) | <0 0 1> | <1 0 0> | 0.010 | 221.6 |
YAlO3 (mp-3792) | <0 1 0> | <1 1 0> | 0.011 | 313.4 |
Fe2O3 (mp-24972) | <0 0 1> | <1 1 1> | 0.011 | 298.6 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 0.014 | 174.1 |
NdGaO3 (mp-3196) | <1 1 0> | <1 0 0> | 0.017 | 123.1 |
ZnO (mp-2133) | <0 0 1> | <1 1 0> | 0.019 | 139.3 |
Al (mp-134) | <1 1 0> | <1 1 0> | 0.019 | 69.7 |
MgF2 (mp-1249) | <0 0 1> | <1 0 0> | 0.020 | 197.0 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 0.020 | 123.1 |
BN (mp-984) | <0 0 1> | <1 1 1> | 0.022 | 170.6 |
C (mp-48) | <0 0 1> | <1 1 0> | 0.023 | 104.5 |
SrTiO3 (mp-4651) | <0 0 1> | <1 0 0> | 0.023 | 123.1 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 0.024 | 139.3 |
GaAs (mp-2534) | <1 1 1> | <1 1 1> | 0.024 | 170.6 |
InSb (mp-20012) | <1 0 0> | <1 0 0> | 0.024 | 221.6 |
SiO2 (mp-6930) | <1 1 1> | <1 1 0> | 0.030 | 104.5 |
KTaO3 (mp-3614) | <1 1 1> | <1 1 0> | 0.032 | 139.3 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
75 | 115 | 115 | 0 | 0 | 0 |
115 | 75 | 115 | 0 | 0 | 0 |
115 | 115 | 75 | 0 | 0 | 0 |
0 | 0 | 0 | 1 | 0 | 0 |
0 | 0 | 0 | 0 | 1 | 0 |
0 | 0 | 0 | 0 | 0 | 1 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
-15.5 | 9.4 | 9.4 | 0 | 0 | 0 |
9.4 | -15.5 | 9.4 | 0 | 0 | 0 |
9.4 | 9.4 | -15.5 | 0 | 0 | 0 |
0 | 0 | 0 | 773.2 | 0 | 0 |
0 | 0 | 0 | 0 | 773.2 | 0 |
0 | 0 | 0 | 0 | 0 | 773.2 |
Shear Modulus GV-7 GPa |
Bulk Modulus KV101 GPa |
Shear Modulus GR2 GPa |
Bulk Modulus KR101 GPa |
Shear Modulus GVRH-3 GPa |
Bulk Modulus KVRH101 GPa |
Elastic Anisotropy-21.14 |
Poisson's Ratio0.51 |
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 |
SiP (mp-8097) | 0.0000 | 0.366 | 2 |
GaSb (mp-1156) | 0.0000 | 0.000 | 2 |
SnSb (mp-16365) | 0.0000 | 0.161 | 2 |
MnSe (mp-2293) | 0.0000 | 0.004 | 2 |
AgI (mp-22925) | 0.0000 | 0.000 | 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: Ti_pv B |
Final Energy/Atom-6.5667 eV |
Corrected Energy-13.1334 eV
Uncorrected energy = -13.1334 eV
Corrected energy = -13.1334 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)