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-0.818 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. |
Density4.26 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 MauguinPnma [62] |
Hall-P 2ac 2n |
Point Groupmmm |
Crystal Systemorthorhombic |
Topological ClassificationTI*
|
SubclassificationNLC†
|
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] |
---|---|---|---|---|
Ga2O3 (mp-886) | <1 0 0> | <0 0 1> | 0.006 | 144.5 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 0 1> | 0.012 | 275.1 |
Ga2O3 (mp-886) | <1 0 -1> | <1 0 0> | 0.013 | 153.0 |
Te2Mo (mp-602) | <0 0 1> | <1 0 0> | 0.017 | 153.0 |
TiO2 (mp-2657) | <1 0 1> | <1 1 0> | 0.018 | 232.2 |
SiC (mp-11714) | <0 0 1> | <1 0 1> | 0.018 | 165.1 |
MgF2 (mp-1249) | <1 0 0> | <0 0 1> | 0.021 | 144.5 |
ZnTe (mp-2176) | <1 0 0> | <1 0 0> | 0.021 | 153.0 |
SiC (mp-7631) | <0 0 1> | <1 0 1> | 0.022 | 165.1 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 0.023 | 153.0 |
SiC (mp-8062) | <1 0 0> | <1 0 0> | 0.024 | 153.0 |
BaF2 (mp-1029) | <1 1 1> | <1 0 1> | 0.031 | 275.1 |
C (mp-48) | <1 1 0> | <0 1 0> | 0.035 | 166.3 |
GaTe (mp-542812) | <1 0 -1> | <1 0 0> | 0.041 | 153.0 |
LiF (mp-1138) | <1 1 0> | <0 1 0> | 0.044 | 166.3 |
MoSe2 (mp-1634) | <1 0 0> | <0 0 1> | 0.047 | 103.2 |
Ga2O3 (mp-886) | <1 0 1> | <0 0 1> | 0.048 | 185.8 |
YAlO3 (mp-3792) | <0 0 1> | <0 0 1> | 0.048 | 309.7 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 0.060 | 227.1 |
WSe2 (mp-1821) | <0 0 1> | <0 1 1> | 0.063 | 172.8 |
MoSe2 (mp-1634) | <0 0 1> | <0 1 1> | 0.063 | 172.8 |
Ag (mp-124) | <1 0 0> | <0 1 0> | 0.065 | 138.6 |
CdSe (mp-2691) | <1 0 0> | <1 0 0> | 0.072 | 153.0 |
LiNbO3 (mp-3731) | <1 0 1> | <0 1 1> | 0.077 | 311.1 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 0.082 | 153.0 |
GaSe (mp-1943) | <1 0 1> | <1 0 1> | 0.082 | 275.1 |
MgF2 (mp-1249) | <1 1 0> | <1 0 1> | 0.085 | 165.1 |
MgF2 (mp-1249) | <0 0 1> | <0 1 0> | 0.086 | 110.9 |
Au (mp-81) | <1 0 0> | <0 1 0> | 0.087 | 138.6 |
WSe2 (mp-1821) | <1 0 1> | <0 0 1> | 0.088 | 103.2 |
SiC (mp-7631) | <1 0 0> | <0 0 1> | 0.094 | 185.8 |
NdGaO3 (mp-3196) | <0 0 1> | <0 1 0> | 0.094 | 277.2 |
SiC (mp-11714) | <1 0 0> | <0 0 1> | 0.099 | 61.9 |
GaSb (mp-1156) | <1 0 0> | <1 0 0> | 0.100 | 153.0 |
InSb (mp-20012) | <1 0 0> | <0 1 0> | 0.100 | 221.8 |
SrTiO3 (mp-4651) | <0 0 1> | <0 1 0> | 0.108 | 277.2 |
CdTe (mp-406) | <1 0 0> | <0 1 0> | 0.114 | 221.8 |
Mg (mp-153) | <1 1 1> | <1 0 0> | 0.116 | 153.0 |
Au (mp-81) | <1 1 1> | <0 1 1> | 0.117 | 242.0 |
CdS (mp-672) | <1 1 0> | <0 0 1> | 0.133 | 247.8 |
SiC (mp-11714) | <1 1 0> | <0 0 1> | 0.134 | 268.4 |
PbSe (mp-2201) | <1 0 0> | <1 0 0> | 0.143 | 153.0 |
GaTe (mp-542812) | <1 0 1> | <0 1 0> | 0.143 | 194.1 |
KP(HO2)2 (mp-23959) | <1 0 1> | <0 1 0> | 0.144 | 138.6 |
Ni (mp-23) | <1 0 0> | <1 1 0> | 0.153 | 174.1 |
CaF2 (mp-2741) | <1 0 0> | <0 1 0> | 0.157 | 277.2 |
Ag (mp-124) | <1 1 1> | <0 1 1> | 0.168 | 242.0 |
GaTe (mp-542812) | <0 0 1> | <1 0 0> | 0.180 | 153.0 |
LiTaO3 (mp-3666) | <1 0 1> | <0 0 1> | 0.184 | 309.7 |
WS2 (mp-224) | <1 1 0> | <1 1 0> | 0.186 | 232.2 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
220 | 68 | 74 | 0 | 0 | 0 |
68 | 301 | 72 | 0 | 0 | 0 |
74 | 72 | 240 | 0 | 0 | 0 |
0 | 0 | 0 | 70 | 0 | 0 |
0 | 0 | 0 | 0 | 107 | 0 |
0 | 0 | 0 | 0 | 0 | 103 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
5.3 | -0.9 | -1.4 | 0 | 0 | 0 |
-0.9 | 3.7 | -0.8 | 0 | 0 | 0 |
-1.4 | -0.8 | 4.8 | 0 | 0 | 0 |
0 | 0 | 0 | 14.4 | 0 | 0 |
0 | 0 | 0 | 0 | 9.3 | 0 |
0 | 0 | 0 | 0 | 0 | 9.7 |
Shear Modulus GV92 GPa |
Bulk Modulus KV132 GPa |
Shear Modulus GR89 GPa |
Bulk Modulus KR130 GPa |
Shear Modulus GVRH91 GPa |
Bulk Modulus KVRH131 GPa |
Elastic Anisotropy0.19 |
Poisson's Ratio0.22 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
TlSbTe2 (mp-634989) | 0.6175 | 0.352 | 3 |
FeSiGe (mp-640075) | 0.5936 | 0.148 | 3 |
FeSiGe (mp-640080) | 0.6285 | 0.165 | 3 |
LaTeAs (mp-10383) | 0.6294 | 0.000 | 3 |
NbGeSb (mp-1018811) | 0.7114 | 0.000 | 3 |
ZrAs2 (mp-27606) | 0.2683 | 0.000 | 2 |
Sc5Bi3 (mp-607138) | 0.5330 | 0.000 | 2 |
ZrP2 (mp-1523) | 0.3985 | 0.000 | 2 |
HfAs2 (mp-29646) | 0.2803 | 0.000 | 2 |
TaS3 (mp-1094038) | 0.5318 | 0.834 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ti_pv P |
Final Energy/Atom-7.0584 eV |
Corrected Energy-84.7008 eV
-84.7008 eV = -84.7008 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)