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-2.832 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. |
Density2.82 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap5.663 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 MauguinP1 [1] |
HallP 1 |
Point Group1 |
Crystal Systemtriclinic |
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%)
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substrate material | substrate orientation | film orientation | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
CaF2 (mp-2741) | <1 1 0> | <1 1 1> | 0.003 | 215.2 |
GdScO3 (mp-5690) | <0 0 1> | <0 1 -1> | 0.004 | 223.1 |
ZnO (mp-2133) | <1 0 0> | <1 -1 -1> | 0.006 | 157.2 |
GaP (mp-2490) | <1 1 0> | <1 1 1> | 0.007 | 215.2 |
GaN (mp-804) | <1 0 0> | <1 0 1> | 0.013 | 253.1 |
ZrO2 (mp-2858) | <1 0 -1> | <1 0 0> | 0.020 | 144.0 |
SiO2 (mp-6930) | <1 0 1> | <0 1 0> | 0.022 | 142.1 |
SiC (mp-11714) | <0 0 1> | <1 0 0> | 0.023 | 240.1 |
SiC (mp-7631) | <0 0 1> | <1 0 0> | 0.024 | 240.1 |
ZnO (mp-2133) | <1 0 1> | <1 0 1> | 0.024 | 316.3 |
YAlO3 (mp-3792) | <0 1 0> | <0 0 1> | 0.025 | 234.5 |
MgF2 (mp-1249) | <1 0 0> | <1 1 -1> | 0.026 | 273.7 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 0.028 | 234.5 |
NdGaO3 (mp-3196) | <0 1 0> | <1 1 1> | 0.029 | 215.2 |
TbScO3 (mp-31119) | <0 0 1> | <0 1 -1> | 0.032 | 223.1 |
TiO2 (mp-2657) | <0 0 1> | <0 1 0> | 0.038 | 236.9 |
GaTe (mp-542812) | <1 0 1> | <0 1 -1> | 0.039 | 297.5 |
ZrO2 (mp-2858) | <0 0 1> | <0 1 0> | 0.049 | 331.6 |
Mg (mp-153) | <1 1 0> | <0 0 1> | 0.050 | 234.5 |
SiC (mp-8062) | <1 0 0> | <1 -1 1> | 0.050 | 171.5 |
BN (mp-984) | <0 0 1> | <0 0 1> | 0.054 | 93.8 |
C (mp-66) | <1 0 0> | <1 -1 0> | 0.058 | 202.7 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 0.061 | 281.4 |
TeO2 (mp-2125) | <1 1 0> | <0 1 -1> | 0.061 | 297.5 |
GaAs (mp-2534) | <1 0 0> | <0 1 0> | 0.065 | 331.6 |
Mg (mp-153) | <1 0 1> | <1 0 1> | 0.066 | 189.8 |
LiNbO3 (mp-3731) | <0 0 1> | <1 0 1> | 0.066 | 189.8 |
Ge (mp-32) | <1 0 0> | <0 1 0> | 0.066 | 331.6 |
Ag (mp-124) | <1 0 0> | <1 0 1> | 0.069 | 189.8 |
ZnSe (mp-1190) | <1 0 0> | <0 1 0> | 0.070 | 331.6 |
MgO (mp-1265) | <1 1 1> | <1 0 -1> | 0.070 | 283.0 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 0.073 | 187.6 |
MgF2 (mp-1249) | <1 1 1> | <1 0 0> | 0.080 | 336.1 |
MgF2 (mp-1249) | <1 1 0> | <1 0 -1> | 0.081 | 141.5 |
MoS2 (mp-1434) | <0 0 1> | <0 1 0> | 0.081 | 331.6 |
WS2 (mp-224) | <0 0 1> | <0 1 0> | 0.082 | 331.6 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 -1> | 0.082 | 223.1 |
Au (mp-81) | <1 0 0> | <1 0 1> | 0.085 | 189.8 |
LiAlO2 (mp-3427) | <1 0 0> | <0 1 -1> | 0.086 | 297.5 |
InP (mp-20351) | <1 0 0> | <1 0 1> | 0.087 | 316.3 |
LiTaO3 (mp-3666) | <0 0 1> | <1 0 1> | 0.087 | 189.8 |
TiO2 (mp-2657) | <1 1 0> | <0 1 -1> | 0.090 | 297.5 |
Fe2O3 (mp-24972) | <0 0 1> | <0 1 -1> | 0.091 | 297.5 |
Te2W (mp-22693) | <0 1 1> | <0 1 0> | 0.093 | 236.9 |
LiF (mp-1138) | <1 0 0> | <1 1 1> | 0.094 | 215.2 |
Si (mp-149) | <1 1 0> | <1 1 1> | 0.095 | 215.2 |
LiNbO3 (mp-3731) | <1 1 0> | <1 -1 1> | 0.097 | 257.2 |
TiO2 (mp-2657) | <1 0 1> | <1 -1 1> | 0.098 | 257.2 |
C (mp-48) | <1 0 0> | <0 0 1> | 0.099 | 234.5 |
CeO2 (mp-20194) | <1 1 0> | <1 1 1> | 0.100 | 215.2 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
123 | 47 | 31 | -2 | -2 | 8 |
47 | 140 | 46 | 9 | 1 | 0 |
31 | 46 | 138 | 5 | -2 | -6 |
-2 | 9 | 5 | 41 | -2 | 2 |
-2 | 1 | -2 | -2 | 28 | 1 |
8 | 0 | -6 | 2 | 1 | 35 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
9.8 | -2.9 | -1.4 | 1.4 | 0.8 | -2.5 |
-2.9 | 9 | -2.3 | -2 | -0.9 | 0.4 |
-1.4 | -2.3 | 8.4 | -0.6 | 0.4 | 1.7 |
1.4 | -2 | -0.6 | 25.1 | 2.3 | -1.8 |
0.8 | -0.9 | 0.4 | 2.3 | 35.8 | -1.2 |
-2.5 | 0.4 | 1.7 | -1.8 | -1.2 | 29.8 |
Shear Modulus GV39 GPa |
Bulk Modulus KV72 GPa |
Shear Modulus GR37 GPa |
Bulk Modulus KR71 GPa |
Shear Modulus GVRH38 GPa |
Bulk Modulus KVRH72 GPa |
Elastic Anisotropy0.34 |
Poisson's Ratio0.27 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ca_sv P H O |
Final Energy/Atom-6.7799 eV |
Corrected Energy-201.0735 eV
-201.0735 eV = -189.8369 eV (uncorrected energy) - 11.2366 eV (MP Anion Correction)
|
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)