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-0.252 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. |
Density6.94 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 Classificationtrivial*
|
SubclassificationLCEBR†
|
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] |
---|---|---|---|---|
CdS (mp-672) | <0 0 1> | <0 1 0> | 0.001 | 275.8 |
YAlO3 (mp-3792) | <0 0 1> | <1 1 0> | 0.002 | 141.3 |
TiO2 (mp-390) | <1 1 0> | <0 1 0> | 0.002 | 157.6 |
AlN (mp-661) | <0 0 1> | <0 1 0> | 0.004 | 118.2 |
MgO (mp-1265) | <1 0 0> | <1 0 0> | 0.007 | 234.5 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 1 0> | 0.008 | 275.8 |
Fe3O4 (mp-19306) | <1 0 0> | <1 0 0> | 0.009 | 293.2 |
YAlO3 (mp-3792) | <1 0 1> | <1 0 1> | 0.011 | 98.6 |
SiC (mp-8062) | <1 1 1> | <1 0 0> | 0.013 | 234.5 |
LaF3 (mp-905) | <0 0 1> | <0 1 0> | 0.016 | 275.8 |
SiC (mp-7631) | <1 0 0> | <1 0 0> | 0.017 | 234.5 |
YVO4 (mp-19133) | <0 0 1> | <0 1 0> | 0.017 | 157.6 |
CdWO4 (mp-19387) | <1 0 1> | <0 1 1> | 0.018 | 88.6 |
Al (mp-134) | <1 0 0> | <0 1 0> | 0.019 | 197.0 |
LaAlO3 (mp-2920) | <1 0 0> | <1 1 0> | 0.019 | 70.6 |
Cu (mp-30) | <1 0 0> | <0 0 1> | 0.021 | 79.3 |
C (mp-48) | <0 0 1> | <0 1 0> | 0.023 | 354.5 |
TeO2 (mp-2125) | <1 1 0> | <1 0 0> | 0.024 | 293.2 |
TiO2 (mp-390) | <0 0 1> | <1 0 0> | 0.024 | 58.6 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 0> | 0.026 | 197.0 |
LaF3 (mp-905) | <1 1 0> | <0 1 0> | 0.027 | 275.8 |
GaN (mp-804) | <0 0 1> | <0 1 0> | 0.033 | 315.2 |
SiC (mp-11714) | <1 1 0> | <0 1 0> | 0.037 | 275.8 |
TiO2 (mp-390) | <1 0 0> | <1 0 0> | 0.039 | 293.2 |
SiC (mp-7631) | <0 0 1> | <0 1 0> | 0.044 | 118.2 |
NdGaO3 (mp-3196) | <0 1 0> | <1 1 0> | 0.045 | 211.9 |
Ni (mp-23) | <1 1 1> | <0 1 0> | 0.045 | 236.4 |
PbS (mp-21276) | <1 0 0> | <1 0 0> | 0.046 | 293.2 |
SiC (mp-11714) | <0 0 1> | <0 1 0> | 0.047 | 118.2 |
ZrO2 (mp-2858) | <0 1 0> | <0 1 0> | 0.048 | 197.0 |
CdS (mp-672) | <1 1 0> | <0 1 0> | 0.050 | 197.0 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 0> | 0.052 | 157.6 |
NdGaO3 (mp-3196) | <0 1 1> | <0 1 0> | 0.053 | 157.6 |
TbScO3 (mp-31119) | <0 0 1> | <0 1 0> | 0.057 | 157.6 |
Mg (mp-153) | <1 0 1> | <0 1 1> | 0.058 | 265.7 |
LiGaO2 (mp-5854) | <1 0 0> | <1 1 0> | 0.058 | 70.6 |
MgF2 (mp-1249) | <1 1 1> | <0 1 0> | 0.059 | 275.8 |
ZnO (mp-2133) | <1 0 0> | <1 1 0> | 0.060 | 70.6 |
PbS (mp-21276) | <1 1 1> | <0 1 0> | 0.061 | 315.2 |
LiF (mp-1138) | <1 0 0> | <0 1 0> | 0.061 | 197.0 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 0.061 | 234.5 |
C (mp-66) | <1 0 0> | <1 0 0> | 0.062 | 117.3 |
AlN (mp-661) | <1 0 1> | <0 1 0> | 0.063 | 197.0 |
CdS (mp-672) | <1 0 0> | <1 1 0> | 0.065 | 141.3 |
SiC (mp-8062) | <1 0 0> | <1 1 0> | 0.066 | 282.6 |
Te2Mo (mp-602) | <0 0 1> | <0 1 1> | 0.067 | 88.6 |
Al2O3 (mp-1143) | <1 0 1> | <1 0 1> | 0.068 | 197.3 |
Si (mp-149) | <1 1 0> | <1 1 0> | 0.068 | 211.9 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 0.068 | 58.6 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 0.068 | 211.9 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
23 | 17 | 9 | 0 | 0 | 0 |
17 | 26 | 11 | 0 | 0 | 0 |
9 | 11 | 30 | 0 | 0 | 0 |
0 | 0 | 0 | 4 | 0 | 0 |
0 | 0 | 0 | 0 | 7 | 0 |
0 | 0 | 0 | 0 | 0 | 9 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
85.6 | -54 | -6.4 | 0 | 0 | 0 |
-54 | 78.9 | -11.9 | 0 | 0 | 0 |
-6.4 | -11.9 | 39.4 | 0 | 0 | 0 |
0 | 0 | 0 | 234.4 | 0 | 0 |
0 | 0 | 0 | 0 | 147.2 | 0 |
0 | 0 | 0 | 0 | 0 | 116.4 |
Shear Modulus GV7 GPa |
Bulk Modulus KV17 GPa |
Shear Modulus GR6 GPa |
Bulk Modulus KR17 GPa |
Shear Modulus GVRH6 GPa |
Bulk Modulus KVRH17 GPa |
Elastic Anisotropy0.87 |
Poisson's Ratio0.34 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Na_pv Hg |
Final Energy/Atom-1.0602 eV |
Corrected Energy-8.4819 eV
-8.4819 eV = -8.4819 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)