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-0.819 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. |
Density9.98 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] |
---|---|---|---|---|
SrTiO3 (mp-4651) | <0 0 1> | <1 0 1> | 0.003 | 124.2 |
Ag (mp-124) | <1 0 0> | <1 0 1> | 0.013 | 207.0 |
SrTiO3 (mp-4651) | <1 1 0> | <1 0 1> | 0.020 | 124.2 |
WSe2 (mp-1821) | <1 1 1> | <0 1 1> | 0.024 | 262.9 |
ZrO2 (mp-2858) | <0 0 1> | <1 0 1> | 0.026 | 82.8 |
C (mp-48) | <1 1 1> | <0 1 0> | 0.028 | 235.5 |
CsI (mp-614603) | <1 0 0> | <1 0 1> | 0.030 | 124.2 |
LiAlO2 (mp-3427) | <1 0 0> | <0 0 1> | 0.033 | 99.4 |
LiF (mp-1138) | <1 1 1> | <0 1 1> | 0.040 | 230.0 |
CaCO3 (mp-3953) | <1 0 0> | <0 1 1> | 0.048 | 262.9 |
TiO2 (mp-390) | <1 0 1> | <0 0 1> | 0.076 | 39.8 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 0.076 | 178.9 |
WSe2 (mp-1821) | <1 1 0> | <0 1 1> | 0.080 | 262.9 |
Au (mp-81) | <1 0 0> | <1 0 1> | 0.080 | 207.0 |
LiAlO2 (mp-3427) | <0 0 1> | <1 0 1> | 0.083 | 82.8 |
Ni (mp-23) | <1 0 0> | <1 0 1> | 0.087 | 124.2 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 0> | 0.088 | 157.0 |
BN (mp-984) | <0 0 1> | <1 1 0> | 0.095 | 179.0 |
C (mp-48) | <1 0 0> | <1 0 1> | 0.097 | 248.4 |
TbScO3 (mp-31119) | <0 0 1> | <0 1 0> | 0.106 | 157.0 |
ZrO2 (mp-2858) | <1 0 -1> | <1 0 0> | 0.118 | 36.3 |
SiO2 (mp-6930) | <0 0 1> | <1 1 1> | 0.118 | 195.9 |
SiC (mp-8062) | <1 0 0> | <0 1 1> | 0.122 | 230.0 |
ZnTe (mp-2176) | <1 0 0> | <0 1 1> | 0.123 | 230.0 |
InAs (mp-20305) | <1 0 0> | <0 1 1> | 0.128 | 230.0 |
ZnO (mp-2133) | <0 0 1> | <1 1 1> | 0.130 | 195.9 |
ZrO2 (mp-2858) | <0 1 1> | <1 1 1> | 0.136 | 195.9 |
CdWO4 (mp-19387) | <0 1 0> | <1 1 1> | 0.136 | 293.8 |
Al2O3 (mp-1143) | <0 0 1> | <0 1 1> | 0.138 | 262.9 |
LaAlO3 (mp-2920) | <1 1 0> | <1 1 1> | 0.144 | 244.9 |
LiTaO3 (mp-3666) | <1 0 0> | <1 0 0> | 0.146 | 72.6 |
SiO2 (mp-6930) | <1 0 0> | <1 1 1> | 0.146 | 195.9 |
Mg (mp-153) | <1 0 0> | <1 0 1> | 0.156 | 82.8 |
MgF2 (mp-1249) | <1 0 1> | <1 1 1> | 0.165 | 293.8 |
CdSe (mp-2691) | <1 0 0> | <0 1 1> | 0.175 | 230.0 |
MgO (mp-1265) | <1 1 1> | <0 0 1> | 0.180 | 159.0 |
LiGaO2 (mp-5854) | <0 0 1> | <1 1 1> | 0.187 | 195.9 |
GaSb (mp-1156) | <1 0 0> | <0 1 1> | 0.209 | 230.0 |
LiAlO2 (mp-3427) | <1 0 1> | <1 0 0> | 0.214 | 217.9 |
LiGaO2 (mp-5854) | <1 0 0> | <1 1 0> | 0.216 | 179.0 |
YAlO3 (mp-3792) | <1 1 0> | <1 0 1> | 0.218 | 165.6 |
GdScO3 (mp-5690) | <0 1 0> | <0 0 1> | 0.224 | 178.9 |
ZnO (mp-2133) | <1 1 0> | <0 0 1> | 0.230 | 59.6 |
NdGaO3 (mp-3196) | <0 0 1> | <1 1 1> | 0.236 | 244.9 |
C (mp-48) | <0 0 1> | <0 0 1> | 0.248 | 79.5 |
NdGaO3 (mp-3196) | <1 1 0> | <1 0 1> | 0.248 | 124.2 |
KP(HO2)2 (mp-23959) | <1 1 1> | <0 0 1> | 0.250 | 159.0 |
PbSe (mp-2201) | <1 0 0> | <0 1 1> | 0.262 | 230.0 |
WS2 (mp-224) | <0 0 1> | <0 0 1> | 0.264 | 178.9 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 0.265 | 178.9 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
319 | 82 | 77 | 0 | 0 | 0 |
82 | 245 | 120 | 0 | 0 | 0 |
77 | 120 | 254 | 0 | 0 | 0 |
0 | 0 | 0 | 144 | 0 | 0 |
0 | 0 | 0 | 0 | 77 | 0 |
0 | 0 | 0 | 0 | 0 | 96 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
3.5 | -0.8 | -0.7 | 0 | 0 | 0 |
-0.8 | 5.5 | -2.4 | 0 | 0 | 0 |
-0.7 | -2.4 | 5.3 | 0 | 0 | 0 |
0 | 0 | 0 | 6.9 | 0 | 0 |
0 | 0 | 0 | 0 | 12.9 | 0 |
0 | 0 | 0 | 0 | 0 | 10.4 |
Shear Modulus GV99 GPa |
Bulk Modulus KV153 GPa |
Shear Modulus GR92 GPa |
Bulk Modulus KR153 GPa |
Shear Modulus GVRH96 GPa |
Bulk Modulus KVRH153 GPa |
Elastic Anisotropy0.42 |
Poisson's Ratio0.24 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Hf2NiP (mp-5918) | 0.3786 | 0.000 | 3 |
Zr2CoP (mp-29152) | 0.4242 | 0.000 | 3 |
Zr2NiP (mp-29153) | 0.4519 | 0.000 | 3 |
Hf2CoP (mp-29154) | 0.3396 | 0.000 | 3 |
Ba2PtAu (mp-675690) | 0.5684 | 0.003 | 3 |
SrCa2In2Ge (mp-619206) | 0.3596 | 0.106 | 4 |
TiSi (mp-7092) | 0.1188 | 0.000 | 2 |
ZrGe (mp-1025513) | 0.1858 | 0.000 | 2 |
LuGa (mp-1001613) | 0.2610 | 0.000 | 2 |
ZrSi (mp-893) | 0.0782 | 0.000 | 2 |
ScGa (mp-11411) | 0.2419 | 0.000 | 2 |
Si (mp-1001113) | 0.6201 | 0.488 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Hf_pv Si |
Final Energy/Atom-8.5093 eV |
Corrected Energy-68.0743 eV
-68.0743 eV = -68.0743 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)