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-1.269 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. |
Density1.80 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap2.833 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 MauguinPnma [62] |
Hall-P 2ac 2n |
Point Groupmmm |
Crystal Systemorthorhombic |
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] |
---|---|---|---|---|
CdSe (mp-2691) | <1 1 0> | <0 1 0> | 0.000 | 163.8 |
GaSb (mp-1156) | <1 1 0> | <0 1 0> | 0.000 | 163.8 |
LaAlO3 (mp-2920) | <1 0 0> | <1 0 0> | 0.001 | 214.4 |
ZrO2 (mp-2858) | <1 0 1> | <1 0 0> | 0.003 | 214.4 |
PbSe (mp-2201) | <1 1 0> | <0 1 0> | 0.003 | 163.8 |
LaAlO3 (mp-2920) | <1 1 0> | <0 1 0> | 0.007 | 245.7 |
SiC (mp-8062) | <1 1 0> | <0 1 0> | 0.008 | 81.9 |
C (mp-66) | <1 1 0> | <0 1 0> | 0.010 | 163.8 |
TePb (mp-19717) | <1 1 0> | <0 1 0> | 0.010 | 245.7 |
BN (mp-984) | <1 1 1> | <1 0 1> | 0.012 | 237.1 |
MgF2 (mp-1249) | <1 1 0> | <0 1 0> | 0.013 | 81.9 |
ZnTe (mp-2176) | <1 1 0> | <0 1 0> | 0.016 | 163.8 |
InAs (mp-20305) | <1 1 0> | <0 1 0> | 0.020 | 163.8 |
ZnO (mp-2133) | <1 0 0> | <0 1 1> | 0.021 | 192.5 |
C (mp-48) | <1 0 1> | <0 0 1> | 0.021 | 101.1 |
CdTe (mp-406) | <1 1 0> | <0 1 0> | 0.025 | 245.7 |
BaTiO3 (mp-5986) | <1 1 1> | <0 0 1> | 0.025 | 202.1 |
LiAlO2 (mp-3427) | <1 0 1> | <1 0 0> | 0.026 | 214.4 |
Ga2O3 (mp-886) | <1 0 0> | <0 0 1> | 0.029 | 252.6 |
InSb (mp-20012) | <1 1 0> | <0 1 0> | 0.030 | 245.7 |
MgAl2O4 (mp-3536) | <1 0 0> | <0 0 1> | 0.033 | 202.1 |
Ge (mp-32) | <1 1 0> | <1 0 1> | 0.035 | 237.1 |
Mg (mp-153) | <1 1 1> | <0 0 1> | 0.035 | 151.6 |
C (mp-48) | <1 1 1> | <1 0 1> | 0.036 | 237.1 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 0.036 | 151.6 |
ZnTe (mp-2176) | <1 0 0> | <0 0 1> | 0.039 | 151.6 |
Cu (mp-30) | <1 1 0> | <0 1 0> | 0.048 | 163.8 |
SiC (mp-8062) | <1 0 0> | <0 0 1> | 0.049 | 151.6 |
Te2Mo (mp-602) | <1 1 0> | <0 1 1> | 0.051 | 96.2 |
GaAs (mp-2534) | <1 1 0> | <1 0 1> | 0.054 | 237.1 |
LiAlO2 (mp-3427) | <1 0 0> | <0 1 0> | 0.057 | 163.8 |
AlN (mp-661) | <1 0 1> | <0 1 0> | 0.063 | 245.7 |
ZnSe (mp-1190) | <1 1 0> | <1 0 1> | 0.069 | 237.1 |
LaF3 (mp-905) | <1 1 1> | <0 0 1> | 0.070 | 101.1 |
Te2W (mp-22693) | <1 0 0> | <0 1 1> | 0.072 | 96.2 |
GdScO3 (mp-5690) | <1 0 0> | <1 0 1> | 0.072 | 237.1 |
BN (mp-984) | <0 0 1> | <0 0 1> | 0.074 | 303.2 |
MgF2 (mp-1249) | <1 0 0> | <1 1 1> | 0.077 | 144.1 |
CdSe (mp-2691) | <1 0 0> | <0 0 1> | 0.078 | 151.6 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 0.082 | 151.6 |
WS2 (mp-224) | <1 1 1> | <1 0 1> | 0.083 | 237.1 |
TeO2 (mp-2125) | <1 1 0> | <0 0 1> | 0.085 | 101.1 |
Ga2O3 (mp-886) | <1 0 -1> | <0 0 1> | 0.085 | 151.6 |
GaSb (mp-1156) | <1 0 0> | <0 0 1> | 0.089 | 151.6 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 0.089 | 151.6 |
BaF2 (mp-1029) | <1 1 0> | <0 1 0> | 0.092 | 163.8 |
AlN (mp-661) | <0 0 1> | <1 0 1> | 0.093 | 118.5 |
C (mp-48) | <1 0 0> | <1 0 0> | 0.094 | 214.4 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 0.096 | 151.6 |
GaTe (mp-542812) | <1 0 -1> | <0 0 1> | 0.096 | 151.6 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
34 | 16 | 11 | 0 | 0 | 0 |
16 | 50 | 17 | 0 | 0 | 0 |
11 | 17 | 31 | 0 | 0 | 0 |
0 | 0 | 0 | 10 | 0 | 0 |
0 | 0 | 0 | 0 | 12 | 0 |
0 | 0 | 0 | 0 | 0 | 12 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
35.8 | -8.6 | -7.5 | 0 | 0 | 0 |
-8.6 | 27 | -11.9 | 0 | 0 | 0 |
-7.5 | -11.9 | 41.7 | 0 | 0 | 0 |
0 | 0 | 0 | 98.9 | 0 | 0 |
0 | 0 | 0 | 0 | 80.8 | 0 |
0 | 0 | 0 | 0 | 0 | 84.5 |
Shear Modulus GV12 GPa |
Bulk Modulus KV22 GPa |
Shear Modulus GR11 GPa |
Bulk Modulus KR21 GPa |
Shear Modulus GVRH11 GPa |
Bulk Modulus KVRH21 GPa |
Elastic Anisotropy0.19 |
Poisson's Ratio0.27 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Li3VS4 (mp-768423) | 0.5855 | 0.083 | 3 |
Ca4SnS6 (mp-866473) | 0.5158 | 0.146 | 3 |
Li6Si2O7 (mp-27767) | 0.5828 | 0.025 | 3 |
Li3VF5 (mp-777887) | 0.5853 | 0.100 | 3 |
Na6Sn2O7 (mp-773498) | 0.5546 | 0.072 | 3 |
Li7VGeO8 (mp-769539) | 0.5774 | 0.019 | 4 |
Li3CuSiO4 (mp-758844) | 0.5597 | 0.091 | 4 |
Li6Ti2S6O (mp-770212) | 0.5610 | 0.051 | 4 |
Li10Zn3(GeO4)4 (mp-768947) | 0.6208 | 0.013 | 4 |
Sr2Y2W2O7 (mvc-552) | 0.5801 | 0.575 | 4 |
Sr2AlCr2GaO7 (mvc-312) | 0.6101 | 0.186 | 5 |
Sr2YGaW2O7 (mvc-359) | 0.5980 | 0.588 | 5 |
Sr2AlV2GaO7 (mvc-350) | 0.6783 | 0.325 | 5 |
Sr2AlGaFe2O7 (mvc-13325) | 0.7049 | 0.120 | 5 |
LiCaMgSiN3 (mp-1020108) | 0.5576 | 0.000 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Li_sv P S |
Final Energy/Atom-4.3976 eV |
Corrected Energy-151.3377 eV
-151.3377 eV = -140.7223 eV (uncorrected energy) - 10.6154 eV (MP Anion Correction)
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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)