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-0.747 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. |
Density19.20 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 MauguinCmcm [63] |
Hall-C 2c 2 |
Point Groupmmm |
Crystal Systemorthorhombic |
Topological ClassificationSM*
|
SubclassificationESFD†
|
Crossing TypePoint
|
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.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
PbS (mp-21276) | <1 1 0> | <1 0 0> | 0.002 | 203.9 |
MgO (mp-1265) | <1 1 0> | <1 0 0> | 0.044 | 203.9 |
CdS (mp-672) | <1 1 1> | <0 1 0> | 0.048 | 209.3 |
CdS (mp-672) | <1 1 0> | <1 1 1> | 0.053 | 249.8 |
BN (mp-984) | <1 0 0> | <0 1 0> | 0.059 | 116.3 |
YVO4 (mp-19133) | <0 0 1> | <0 1 0> | 0.073 | 209.3 |
LiAlO2 (mp-3427) | <1 0 0> | <1 0 1> | 0.076 | 231.8 |
TiO2 (mp-390) | <0 0 1> | <0 1 0> | 0.087 | 116.3 |
GdScO3 (mp-5690) | <0 1 0> | <1 1 1> | 0.096 | 312.3 |
LiGaO2 (mp-5854) | <0 1 1> | <1 0 1> | 0.101 | 173.9 |
GdScO3 (mp-5690) | <1 1 1> | <1 0 0> | 0.110 | 285.4 |
BaTiO3 (mp-5986) | <0 0 1> | <0 1 0> | 0.113 | 209.3 |
C (mp-48) | <0 0 1> | <0 1 0> | 0.122 | 186.1 |
BaTiO3 (mp-5986) | <1 0 0> | <1 0 0> | 0.129 | 203.9 |
Fe3O4 (mp-19306) | <1 1 0> | <1 0 0> | 0.152 | 203.9 |
Mg (mp-153) | <1 0 0> | <1 0 1> | 0.163 | 115.9 |
TbScO3 (mp-31119) | <1 1 1> | <1 0 0> | 0.170 | 285.4 |
ZrO2 (mp-2858) | <1 0 -1> | <1 1 1> | 0.173 | 249.8 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 0> | 0.176 | 209.3 |
CdS (mp-672) | <1 0 0> | <1 0 1> | 0.185 | 58.0 |
ZnO (mp-2133) | <1 0 0> | <1 0 1> | 0.185 | 173.9 |
LiGaO2 (mp-5854) | <1 0 0> | <1 0 0> | 0.200 | 285.4 |
ZrO2 (mp-2858) | <0 1 1> | <1 1 1> | 0.225 | 312.3 |
BaTiO3 (mp-5986) | <1 1 0> | <1 0 0> | 0.247 | 285.4 |
ZnO (mp-2133) | <1 0 1> | <1 1 0> | 0.247 | 234.7 |
C (mp-66) | <1 0 0> | <0 1 0> | 0.254 | 116.3 |
Cu (mp-30) | <1 0 0> | <0 1 0> | 0.267 | 116.3 |
DyScO3 (mp-31120) | <1 1 1> | <1 0 0> | 0.298 | 285.4 |
Al (mp-134) | <1 0 0> | <0 1 0> | 0.300 | 209.3 |
Ge(Bi3O5)4 (mp-23352) | <1 0 0> | <0 1 0> | 0.307 | 209.3 |
LiGaO2 (mp-5854) | <1 1 1> | <0 1 1> | 0.315 | 331.2 |
Ga2O3 (mp-886) | <1 1 1> | <0 1 0> | 0.331 | 255.9 |
CdS (mp-672) | <0 0 1> | <1 0 0> | 0.335 | 122.3 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 0 0> | 0.337 | 326.2 |
KP(HO2)2 (mp-23959) | <0 1 0> | <0 1 0> | 0.347 | 232.6 |
MoSe2 (mp-1634) | <1 0 1> | <0 1 0> | 0.349 | 209.3 |
InP (mp-20351) | <1 1 0> | <1 0 0> | 0.351 | 203.9 |
Mg (mp-153) | <0 0 1> | <1 0 0> | 0.356 | 122.3 |
InP (mp-20351) | <1 1 1> | <1 0 0> | 0.358 | 122.3 |
NdGaO3 (mp-3196) | <1 0 1> | <1 0 0> | 0.361 | 163.1 |
SiC (mp-11714) | <1 0 0> | <0 1 0> | 0.366 | 348.9 |
C (mp-66) | <1 1 0> | <1 1 0> | 0.369 | 328.6 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 0 0> | 0.377 | 122.3 |
MoS2 (mp-1434) | <1 1 0> | <1 1 0> | 0.377 | 234.7 |
MgF2 (mp-1249) | <1 1 0> | <0 1 0> | 0.378 | 186.1 |
WSe2 (mp-1821) | <0 0 1> | <0 1 0> | 0.393 | 116.3 |
MoSe2 (mp-1634) | <0 0 1> | <0 1 0> | 0.395 | 116.3 |
TeO2 (mp-2125) | <1 0 1> | <1 0 1> | 0.403 | 231.8 |
KP(HO2)2 (mp-23959) | <1 0 0> | <0 1 0> | 0.404 | 116.3 |
YVO4 (mp-19133) | <1 0 1> | <1 1 0> | 0.421 | 140.8 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
419 | 171 | 152 | 0 | 0 | 0 |
171 | 440 | 150 | 0 | 0 | 0 |
152 | 150 | 385 | 0 | 0 | 0 |
0 | 0 | 0 | 98 | 0 | 0 |
0 | 0 | 0 | 0 | 23 | 0 |
0 | 0 | 0 | 0 | 0 | 91 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
3.1 | -0.9 | -0.9 | 0 | 0 | 0 |
-0.9 | 2.9 | -0.8 | 0 | 0 | 0 |
-0.9 | -0.8 | 3.2 | 0 | 0 | 0 |
0 | 0 | 0 | 10.2 | 0 | 0 |
0 | 0 | 0 | 0 | 43.3 | 0 |
0 | 0 | 0 | 0 | 0 | 10.9 |
Shear Modulus GV94 GPa |
Bulk Modulus KV244 GPa |
Shear Modulus GR62 GPa |
Bulk Modulus KR242 GPa |
Shear Modulus GVRH78 GPa |
Bulk Modulus KVRH243 GPa |
Elastic Anisotropy2.52 |
Poisson's Ratio0.35 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
CaCeMg6 (mp-1099117) | 0.7052 | 0.138 | 3 |
LaMg6Zn (mp-1099271) | 0.7289 | 0.114 | 3 |
VAu2 (mp-30423) | 0.2965 | 0.097 | 2 |
TiCu2 (mp-1077023) | 0.2432 | 0.008 | 2 |
MgSn (mp-1094524) | 0.3336 | 0.061 | 2 |
MgGa2 (mp-1094682) | 0.3598 | 0.044 | 2 |
MgGa (mp-1094863) | 0.3417 | 0.024 | 2 |
Sn (mp-1056308) | 0.4468 | 0.050 | 1 |
Cs (mp-1007976) | 0.3124 | 0.055 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ta_pv Pt |
Final Energy/Atom-8.7468 eV |
Corrected Energy-52.4809 eV
-52.4809 eV = -52.4809 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)