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-0.438 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. |
Density7.85 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 MauguinFddd [70] |
HallF 2 2 1d |
Point Groupmmm |
Crystal Systemorthorhombic |
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%)
substrate material | substrate orientation | film orientation | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
TiO2 (mp-2657) | <1 0 1> | <0 0 1> | 0.007 | 332.8 |
TiO2 (mp-390) | <1 0 0> | <0 0 1> | 0.015 | 110.9 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 0.028 | 55.5 |
NaCl (mp-22862) | <1 1 0> | <0 1 0> | 0.031 | 229.6 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 0> | 0.032 | 114.8 |
TbScO3 (mp-31119) | <1 0 0> | <0 1 0> | 0.058 | 229.6 |
Al (mp-134) | <1 1 0> | <0 1 0> | 0.060 | 114.8 |
TbScO3 (mp-31119) | <1 0 1> | <0 0 1> | 0.062 | 55.5 |
MoSe2 (mp-1634) | <0 0 1> | <0 1 0> | 0.070 | 57.4 |
WSe2 (mp-1821) | <0 0 1> | <0 1 0> | 0.070 | 57.4 |
WSe2 (mp-1821) | <1 1 0> | <0 1 0> | 0.071 | 172.2 |
BN (mp-984) | <0 0 1> | <0 1 0> | 0.072 | 114.8 |
WS2 (mp-224) | <0 0 1> | <0 1 0> | 0.080 | 114.8 |
MoS2 (mp-1434) | <0 0 1> | <0 1 0> | 0.080 | 114.8 |
AlN (mp-661) | <1 0 1> | <0 1 1> | 0.082 | 159.7 |
LiF (mp-1138) | <1 1 1> | <0 1 0> | 0.090 | 57.4 |
C (mp-66) | <1 1 0> | <0 1 0> | 0.094 | 287.0 |
MgAl2O4 (mp-3536) | <1 1 1> | <0 1 0> | 0.099 | 114.8 |
Mg (mp-153) | <0 0 1> | <0 1 0> | 0.123 | 114.8 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 0.144 | 166.4 |
GdScO3 (mp-5690) | <1 0 0> | <0 1 0> | 0.146 | 229.6 |
Ge (mp-32) | <1 0 0> | <0 0 1> | 0.146 | 166.4 |
CaCO3 (mp-3953) | <1 0 0> | <0 1 0> | 0.153 | 172.2 |
Ni (mp-23) | <1 1 0> | <0 1 0> | 0.156 | 172.2 |
YVO4 (mp-19133) | <1 0 1> | <0 0 1> | 0.162 | 277.4 |
GaN (mp-804) | <0 0 1> | <1 1 1> | 0.162 | 125.8 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 0.174 | 166.4 |
GdScO3 (mp-5690) | <1 0 1> | <0 0 1> | 0.193 | 55.5 |
GdScO3 (mp-5690) | <0 0 1> | <0 1 1> | 0.198 | 159.7 |
WSe2 (mp-1821) | <1 1 1> | <0 1 0> | 0.198 | 172.2 |
TeO2 (mp-2125) | <1 0 1> | <0 1 0> | 0.202 | 229.6 |
ZnO (mp-2133) | <1 1 0> | <0 1 1> | 0.204 | 239.5 |
GaSe (mp-1943) | <0 0 1> | <0 1 0> | 0.208 | 114.8 |
SiO2 (mp-6930) | <0 0 1> | <0 1 0> | 0.208 | 172.2 |
C (mp-66) | <1 0 0> | <0 1 1> | 0.246 | 319.3 |
BaTiO3 (mp-5986) | <1 1 1> | <0 1 0> | 0.254 | 57.4 |
GdScO3 (mp-5690) | <1 1 0> | <0 1 1> | 0.268 | 319.3 |
BaTiO3 (mp-5986) | <1 0 1> | <0 1 0> | 0.269 | 114.8 |
TbScO3 (mp-31119) | <1 1 0> | <0 1 1> | 0.276 | 319.3 |
AlN (mp-661) | <1 0 0> | <0 1 0> | 0.283 | 287.0 |
ZnSe (mp-1190) | <1 1 0> | <0 1 0> | 0.283 | 229.6 |
TeO2 (mp-2125) | <1 0 0> | <0 0 1> | 0.286 | 277.4 |
WS2 (mp-224) | <1 0 0> | <0 0 1> | 0.288 | 277.4 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 0.294 | 332.8 |
WS2 (mp-224) | <1 0 1> | <0 0 1> | 0.306 | 277.4 |
TiO2 (mp-2657) | <0 0 1> | <0 1 1> | 0.315 | 319.3 |
DyScO3 (mp-31120) | <1 1 0> | <0 1 1> | 0.329 | 319.3 |
MgF2 (mp-1249) | <1 0 1> | <0 1 1> | 0.333 | 79.8 |
BaTiO3 (mp-5986) | <1 1 0> | <0 0 1> | 0.352 | 166.4 |
TbScO3 (mp-31119) | <0 0 1> | <0 1 1> | 0.364 | 159.7 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
174 | 27 | 23 | 0 | 0 | 0 |
27 | 228 | 65 | 0 | 0 | 0 |
23 | 65 | 160 | 0 | 0 | 0 |
0 | 0 | 0 | 51 | 0 | 0 |
0 | 0 | 0 | 0 | 57 | 0 |
0 | 0 | 0 | 0 | 0 | 33 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
5.9 | -0.5 | -0.7 | 0 | 0 | 0 |
-0.5 | 5 | -1.9 | 0 | 0 | 0 |
-0.7 | -1.9 | 7.1 | 0 | 0 | 0 |
0 | 0 | 0 | 19.7 | 0 | 0 |
0 | 0 | 0 | 0 | 17.4 | 0 |
0 | 0 | 0 | 0 | 0 | 30 |
Shear Modulus GV58 GPa |
Bulk Modulus KV88 GPa |
Shear Modulus GR52 GPa |
Bulk Modulus KR85 GPa |
Shear Modulus GVRH55 GPa |
Bulk Modulus KVRH87 GPa |
Elastic Anisotropy0.58 |
Poisson's Ratio0.24 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
LaSb2Au (mp-675224) | 0.5711 | 0.286 | 3 |
LiFeAs (mp-1008927) | 0.6778 | 0.296 | 3 |
TaGe2 (mp-7558) | 0.2348 | 0.000 | 2 |
NbGe2 (mp-363) | 0.2514 | 0.000 | 2 |
Ga2Ru (mp-1072429) | 0.2651 | 0.000 | 2 |
TiGe2 (mp-567889) | 0.0646 | 0.000 | 2 |
TiSi2 (mp-2582) | 0.1884 | 0.008 | 2 |
Cs (mp-672241) | 0.4627 | 0.065 | 1 |
Sc (mp-601273) | 0.5413 | 0.128 | 1 |
Pr (mp-568938) | 0.5757 | 0.096 | 1 |
Pr (mp-1056311) | 0.5483 | 0.096 | 1 |
Sn (mp-55) | 0.5572 | 0.047 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Zr_sv Sn_d |
Final Energy/Atom-5.9488 eV |
Corrected Energy-35.6928 eV
-35.6928 eV = -35.6928 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)