Final Magnetic Moment0.063 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-0.103 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. |
Density8.14 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
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 MauguinPm3n [223] |
Hall-P 4n 2 3 |
Point Groupm3m |
Crystal Systemcubic |
Topological ClassificationTI*
|
SubclassificationSEBR†
|
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.
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substrate material | substrate orientation | film orientation | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
PbS (mp-21276) | <1 1 1> | <1 1 1> | 0.000 | 187.2 |
PbS (mp-21276) | <1 1 0> | <1 1 0> | 0.000 | 152.8 |
Mg (mp-153) | <0 0 1> | <1 1 1> | 0.000 | 140.4 |
ZnO (mp-2133) | <1 0 1> | <1 0 0> | 0.001 | 297.2 |
CaF2 (mp-2741) | <1 1 0> | <1 1 0> | 0.001 | 343.9 |
CaF2 (mp-2741) | <1 0 0> | <1 0 0> | 0.001 | 243.2 |
TiO2 (mp-2657) | <0 0 1> | <1 0 0> | 0.001 | 108.1 |
GaP (mp-2490) | <1 1 0> | <1 1 0> | 0.005 | 343.9 |
GaP (mp-2490) | <1 0 0> | <1 0 0> | 0.005 | 243.2 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 0.006 | 216.2 |
Al2O3 (mp-1143) | <0 0 1> | <1 1 1> | 0.007 | 140.4 |
MoS2 (mp-1434) | <0 0 1> | <1 1 1> | 0.017 | 140.4 |
WS2 (mp-224) | <0 0 1> | <1 1 1> | 0.017 | 140.4 |
GaN (mp-804) | <0 0 1> | <1 1 1> | 0.019 | 187.2 |
C (mp-66) | <1 0 0> | <1 0 0> | 0.019 | 216.2 |
MgO (mp-1265) | <1 1 0> | <1 1 0> | 0.026 | 76.4 |
Mg (mp-153) | <1 1 1> | <1 0 0> | 0.028 | 243.2 |
LaAlO3 (mp-2920) | <0 0 1> | <1 1 1> | 0.030 | 327.6 |
NdGaO3 (mp-3196) | <1 1 0> | <1 0 0> | 0.042 | 243.2 |
LiTaO3 (mp-3666) | <1 0 0> | <1 0 0> | 0.050 | 216.2 |
LiNbO3 (mp-3731) | <0 0 1> | <1 0 0> | 0.050 | 189.1 |
BaTiO3 (mp-5986) | <1 0 0> | <1 1 0> | 0.050 | 152.8 |
ZrO2 (mp-2858) | <0 1 0> | <1 1 0> | 0.055 | 305.7 |
C (mp-48) | <1 0 1> | <1 0 0> | 0.057 | 297.2 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 0.064 | 114.6 |
NdGaO3 (mp-3196) | <0 1 0> | <1 1 0> | 0.067 | 343.9 |
LiTaO3 (mp-3666) | <0 0 1> | <1 0 0> | 0.081 | 189.1 |
MgF2 (mp-1249) | <1 0 0> | <1 0 0> | 0.100 | 216.2 |
MgAl2O4 (mp-3536) | <1 0 0> | <1 0 0> | 0.110 | 135.1 |
SiC (mp-7631) | <0 0 1> | <1 1 1> | 0.118 | 327.6 |
LiAlO2 (mp-3427) | <0 0 1> | <1 0 0> | 0.123 | 27.0 |
Mg (mp-153) | <1 1 0> | <1 1 0> | 0.127 | 114.6 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 0.128 | 135.1 |
SiC (mp-11714) | <0 0 1> | <1 1 1> | 0.129 | 327.6 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 0.146 | 351.3 |
SrTiO3 (mp-4651) | <1 0 1> | <1 1 1> | 0.148 | 327.6 |
InP (mp-20351) | <1 1 1> | <1 1 1> | 0.172 | 187.2 |
InP (mp-20351) | <1 1 0> | <1 1 0> | 0.175 | 152.8 |
Te2Mo (mp-602) | <0 0 1> | <1 1 1> | 0.182 | 140.4 |
C (mp-48) | <0 0 1> | <1 1 0> | 0.183 | 191.1 |
LaF3 (mp-905) | <1 0 0> | <1 0 0> | 0.183 | 54.0 |
Fe2O3 (mp-24972) | <1 0 0> | <1 0 0> | 0.188 | 216.2 |
YAlO3 (mp-3792) | <1 0 1> | <1 1 0> | 0.191 | 343.9 |
LaF3 (mp-905) | <1 1 0> | <1 1 1> | 0.198 | 93.6 |
Si (mp-149) | <1 1 0> | <1 1 0> | 0.200 | 343.9 |
BN (mp-984) | <1 1 1> | <1 1 0> | 0.201 | 343.9 |
CsI (mp-614603) | <1 0 0> | <1 0 0> | 0.206 | 243.2 |
LiAlO2 (mp-3427) | <1 0 1> | <1 0 0> | 0.207 | 216.2 |
MgF2 (mp-1249) | <1 1 0> | <1 1 0> | 0.209 | 229.3 |
Si (mp-149) | <1 0 0> | <1 0 0> | 0.210 | 243.2 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
232 | 62 | 62 | 0 | 0 | 0 |
62 | 232 | 62 | 0 | 0 | 0 |
62 | 62 | 232 | 0 | 0 | 0 |
0 | 0 | 0 | 58 | 0 | 0 |
0 | 0 | 0 | 0 | 58 | 0 |
0 | 0 | 0 | 0 | 0 | 58 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
4.9 | -1 | -1 | 0 | 0 | 0 |
-1 | 4.9 | -1 | 0 | 0 | 0 |
-1 | -1 | 4.9 | 0 | 0 | 0 |
0 | 0 | 0 | 17.2 | 0 | 0 |
0 | 0 | 0 | 0 | 17.2 | 0 |
0 | 0 | 0 | 0 | 0 | 17.2 |
Shear Modulus GV69 GPa |
Bulk Modulus KV119 GPa |
Shear Modulus GR67 GPa |
Bulk Modulus KR119 GPa |
Shear Modulus GVRH68 GPa |
Bulk Modulus KVRH119 GPa |
Elastic Anisotropy0.17 |
Poisson's Ratio0.26 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Nb3Pt (mp-2663) | 0.0000 | 0.000 | 2 |
V3As (mp-292) | 0.0000 | 0.000 | 2 |
Zr3Au (mp-11263) | 0.0000 | 0.000 | 2 |
SnMo3 (mp-30788) | 0.0000 | 0.048 | 2 |
Zr3Sn (mp-30876) | 0.0000 | 0.012 | 2 |
Cs (mp-949029) | 0.0000 | 0.047 | 1 |
F2 (mp-21848) | 0.0000 | 0.000 | 1 |
Rb (mp-974620) | 0.0000 | 0.036 | 1 |
Cr (mp-17) | 0.0000 | 0.085 | 1 |
W (mp-11334) | 0.0000 | 0.087 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ti_pv Hg |
Final Energy/Atom-6.1001 eV |
Corrected Energy-48.8012 eV
-48.8012 eV = -48.8012 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)