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-0.665 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. |
Density12.06 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%)
substrate material | substrate orientation | film orientation | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
LiGaO2 (mp-5854) | <1 0 1> | <0 1 1> | 0.004 | 89.9 |
CdS (mp-672) | <1 1 1> | <0 1 0> | 0.007 | 261.1 |
PbS (mp-21276) | <1 1 0> | <1 0 0> | 0.014 | 101.7 |
BaTiO3 (mp-5986) | <1 1 0> | <1 0 1> | 0.014 | 119.0 |
MgO (mp-1265) | <1 0 0> | <0 1 0> | 0.051 | 108.8 |
YVO4 (mp-19133) | <0 0 1> | <0 1 0> | 0.052 | 261.1 |
Cu (mp-30) | <1 0 0> | <0 1 0> | 0.056 | 65.3 |
KCl (mp-23193) | <1 0 0> | <0 1 0> | 0.060 | 326.4 |
MgO (mp-1265) | <1 1 0> | <1 0 0> | 0.066 | 101.7 |
Fe3O4 (mp-19306) | <1 0 0> | <0 1 0> | 0.071 | 217.6 |
MgF2 (mp-1249) | <1 0 1> | <1 0 1> | 0.071 | 79.3 |
GaTe (mp-542812) | <1 0 0> | <0 1 1> | 0.073 | 89.9 |
NdGaO3 (mp-3196) | <0 0 1> | <0 0 1> | 0.079 | 61.8 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 1> | 0.081 | 317.4 |
PbS (mp-21276) | <1 0 0> | <0 1 0> | 0.082 | 108.8 |
Ga2O3 (mp-886) | <1 0 -1> | <0 0 1> | 0.086 | 268.0 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 0.090 | 123.7 |
Al (mp-134) | <1 1 1> | <1 0 0> | 0.092 | 169.5 |
Ni (mp-23) | <1 0 0> | <1 0 1> | 0.096 | 198.4 |
GaTe (mp-542812) | <0 0 1> | <0 1 1> | 0.100 | 149.9 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 0> | 0.107 | 169.5 |
GaSe (mp-1943) | <1 0 1> | <0 0 1> | 0.110 | 206.1 |
ZnO (mp-2133) | <0 0 1> | <1 0 0> | 0.117 | 169.5 |
C (mp-48) | <1 1 1> | <1 0 1> | 0.128 | 238.0 |
WSe2 (mp-1821) | <1 0 0> | <1 1 0> | 0.134 | 201.4 |
Te2Mo (mp-602) | <1 1 1> | <0 1 0> | 0.140 | 282.9 |
NdGaO3 (mp-3196) | <0 1 0> | <0 1 1> | 0.146 | 299.7 |
CdWO4 (mp-19387) | <0 0 1> | <1 1 0> | 0.162 | 120.8 |
InP (mp-20351) | <1 1 0> | <1 0 0> | 0.166 | 101.7 |
SiC (mp-7631) | <1 0 1> | <0 0 1> | 0.171 | 144.3 |
Fe2O3 (mp-24972) | <0 0 1> | <0 0 1> | 0.174 | 206.1 |
ZrO2 (mp-2858) | <1 0 1> | <0 1 1> | 0.178 | 299.7 |
NaCl (mp-22862) | <1 1 0> | <1 0 0> | 0.184 | 135.6 |
Al2O3 (mp-1143) | <1 0 1> | <0 0 1> | 0.193 | 329.8 |
GaN (mp-804) | <1 0 0> | <1 1 1> | 0.198 | 135.7 |
MgF2 (mp-1249) | <1 0 0> | <0 0 1> | 0.205 | 144.3 |
WS2 (mp-224) | <1 1 1> | <0 1 1> | 0.208 | 239.8 |
YAlO3 (mp-3792) | <1 0 1> | <0 1 0> | 0.219 | 195.9 |
MgF2 (mp-1249) | <1 1 1> | <1 1 0> | 0.219 | 120.8 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 0.223 | 164.9 |
Au (mp-81) | <1 1 1> | <1 1 0> | 0.225 | 120.8 |
SiC (mp-8062) | <1 0 0> | <0 0 1> | 0.228 | 226.7 |
MoSe2 (mp-1634) | <1 0 0> | <0 0 1> | 0.231 | 103.1 |
BN (mp-984) | <0 0 1> | <1 1 1> | 0.234 | 181.0 |
MgO (mp-1265) | <1 1 1> | <0 1 0> | 0.234 | 282.9 |
SiC (mp-7631) | <1 0 0> | <1 0 1> | 0.240 | 277.7 |
CdWO4 (mp-19387) | <0 1 1> | <1 0 0> | 0.254 | 203.4 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 0.256 | 61.8 |
CdWO4 (mp-19387) | <1 1 0> | <0 1 0> | 0.263 | 282.9 |
Cu (mp-30) | <1 1 1> | <0 0 1> | 0.266 | 206.1 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
263 | 116 | 129 | 0 | 0 | 0 |
116 | 279 | 145 | 0 | 0 | 0 |
129 | 145 | 248 | 0 | 0 | 0 |
0 | 0 | 0 | 86 | 0 | 0 |
0 | 0 | 0 | 0 | 49 | 0 |
0 | 0 | 0 | 0 | 0 | 89 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
5.3 | -1.1 | -2.1 | 0 | 0 | 0 |
-1.1 | 5.4 | -2.6 | 0 | 0 | 0 |
-2.1 | -2.6 | 6.6 | 0 | 0 | 0 |
0 | 0 | 0 | 11.6 | 0 | 0 |
0 | 0 | 0 | 0 | 20.3 | 0 |
0 | 0 | 0 | 0 | 0 | 11.2 |
Shear Modulus GV72 GPa |
Bulk Modulus KV174 GPa |
Shear Modulus GR68 GPa |
Bulk Modulus KR174 GPa |
Shear Modulus GVRH70 GPa |
Bulk Modulus KVRH174 GPa |
Elastic Anisotropy0.30 |
Poisson's Ratio0.32 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Si Pt |
Final Energy/Atom-6.4123 eV |
Corrected Energy-51.2982 eV
-51.2982 eV = -51.2982 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)