Final Magnetic Moment0.006 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-0.521 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. |
Density4.65 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 MauguinFdd2 [43] |
HallF 2 2d |
Point Groupmm2 |
Crystal Systemorthorhombic |
Topological ClassificationSM*
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SubclassificationESFD†
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Crossing TypePoint
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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] |
---|---|---|---|---|
SiC (mp-11714) | <0 0 1> | <0 0 1> | 0.014 | 107.8 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 0.015 | 107.8 |
GaN (mp-804) | <1 1 0> | <0 1 0> | 0.016 | 234.3 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 0.018 | 53.9 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 0.029 | 107.8 |
SrTiO3 (mp-4651) | <1 0 1> | <0 0 1> | 0.032 | 53.9 |
Te2W (mp-22693) | <0 1 1> | <0 1 0> | 0.033 | 234.3 |
C (mp-48) | <0 0 1> | <0 0 1> | 0.034 | 323.3 |
InP (mp-20351) | <1 0 0> | <0 1 1> | 0.049 | 284.6 |
CsI (mp-614603) | <1 1 1> | <0 0 1> | 0.052 | 107.8 |
LiF (mp-1138) | <1 0 0> | <0 1 1> | 0.055 | 284.6 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 0.061 | 323.3 |
DyScO3 (mp-31120) | <1 1 0> | <0 1 1> | 0.075 | 189.7 |
TbScO3 (mp-31119) | <1 1 0> | <0 1 1> | 0.088 | 189.7 |
Al2O3 (mp-1143) | <0 0 1> | <0 0 1> | 0.094 | 161.7 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 0.117 | 107.8 |
C (mp-66) | <1 0 0> | <0 1 1> | 0.130 | 189.7 |
TiO2 (mp-2657) | <0 0 1> | <0 1 1> | 0.138 | 284.6 |
NdGaO3 (mp-3196) | <1 0 1> | <0 0 1> | 0.153 | 53.9 |
BaTiO3 (mp-5986) | <1 1 0> | <0 1 1> | 0.155 | 94.9 |
BaTiO3 (mp-5986) | <1 1 1> | <0 1 1> | 0.156 | 284.6 |
GaN (mp-804) | <1 0 0> | <0 1 0> | 0.160 | 234.3 |
AlN (mp-661) | <0 0 1> | <0 1 0> | 0.178 | 312.3 |
BaTiO3 (mp-5986) | <0 0 1> | <0 1 1> | 0.181 | 94.9 |
PbS (mp-21276) | <1 0 0> | <0 1 1> | 0.182 | 284.6 |
LaF3 (mp-905) | <0 0 1> | <0 0 1> | 0.190 | 323.3 |
Mg (mp-153) | <1 1 0> | <0 1 0> | 0.206 | 234.3 |
GdScO3 (mp-5690) | <0 1 0> | <0 0 1> | 0.207 | 269.4 |
TiO2 (mp-2657) | <1 0 1> | <0 1 0> | 0.208 | 78.1 |
SrTiO3 (mp-4651) | <1 1 0> | <0 1 1> | 0.224 | 189.7 |
GdScO3 (mp-5690) | <1 1 0> | <0 1 1> | 0.225 | 189.7 |
LiAlO2 (mp-3427) | <1 1 0> | <0 0 1> | 0.236 | 323.3 |
YAlO3 (mp-3792) | <1 1 0> | <0 1 1> | 0.246 | 284.6 |
NdGaO3 (mp-3196) | <1 0 0> | <0 0 1> | 0.247 | 215.5 |
Mg (mp-153) | <1 0 0> | <0 1 0> | 0.273 | 234.3 |
TeO2 (mp-2125) | <0 0 1> | <0 1 1> | 0.312 | 94.9 |
CaF2 (mp-2741) | <1 1 0> | <0 0 1> | 0.320 | 215.5 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 0.320 | 323.3 |
SrTiO3 (mp-4651) | <0 0 1> | <0 1 1> | 0.324 | 94.9 |
Al2O3 (mp-1143) | <1 0 1> | <0 0 1> | 0.324 | 269.4 |
GaP (mp-2490) | <1 1 0> | <0 0 1> | 0.329 | 215.5 |
WS2 (mp-224) | <1 0 0> | <1 0 0> | 0.343 | 134.5 |
WS2 (mp-224) | <1 1 0> | <0 1 0> | 0.348 | 78.1 |
MoS2 (mp-1434) | <1 1 0> | <0 1 0> | 0.371 | 234.3 |
TiO2 (mp-2657) | <1 0 0> | <0 1 0> | 0.374 | 234.3 |
ZnO (mp-2133) | <1 0 0> | <0 1 1> | 0.398 | 189.7 |
WS2 (mp-224) | <1 1 1> | <0 0 1> | 0.400 | 161.7 |
LiAlO2 (mp-3427) | <1 0 0> | <0 1 0> | 0.410 | 234.3 |
CdS (mp-672) | <1 0 0> | <0 1 0> | 0.414 | 234.3 |
ZnO (mp-2133) | <1 1 1> | <0 1 0> | 0.424 | 156.2 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
225 | 52 | 48 | 0 | 0 | 0 |
52 | 201 | 72 | 0 | 0 | 0 |
48 | 72 | 202 | 0 | 0 | 0 |
0 | 0 | 0 | 71 | 0 | 0 |
0 | 0 | 0 | 0 | 77 | 0 |
0 | 0 | 0 | 0 | 0 | 51 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
4.8 | -1 | -0.8 | 0 | 0 | 0 |
-1 | 5.9 | -1.9 | 0 | 0 | 0 |
-0.8 | -1.9 | 5.8 | 0 | 0 | 0 |
0 | 0 | 0 | 14.2 | 0 | 0 |
0 | 0 | 0 | 0 | 13.1 | 0 |
0 | 0 | 0 | 0 | 0 | 19.6 |
Shear Modulus GV70 GPa |
Bulk Modulus KV108 GPa |
Shear Modulus GR68 GPa |
Bulk Modulus KR108 GPa |
Shear Modulus GVRH69 GPa |
Bulk Modulus KVRH108 GPa |
Elastic Anisotropy0.16 |
Poisson's Ratio0.24 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
La2SnSb4 (mp-675535) | 0.6500 | 0.233 | 3 |
Na5TlSn3 (mp-31483) | 0.6469 | 0.000 | 3 |
Co(TePd)2 (mp-12465) | 0.6617 | 0.000 | 3 |
CeMg6B (mp-1098076) | 0.6287 | 0.382 | 3 |
Hf2Al3 (mp-846) | 0.0660 | 0.002 | 2 |
SrIn (mp-608072) | 0.5160 | 0.000 | 2 |
Hf2Ga3 (mp-11441) | 0.1214 | 0.000 | 2 |
Zr2Ga3 (mp-30686) | 0.1104 | 0.000 | 2 |
SrIn (mp-655461) | 0.5195 | 0.003 | 2 |
Rb (mp-640416) | 0.6922 | 0.057 | 1 |
U (mp-1077335) | 0.7222 | 0.282 | 1 |
Si (mp-1079649) | 0.7473 | 0.428 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Zr_sv Al |
Final Energy/Atom-6.1878 eV |
Corrected Energy-61.8782 eV
-61.8782 eV = -61.8782 eV (uncorrected energy)
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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)