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-0.300 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. |
Density8.28 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.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
BaTiO3 (mp-5986) | <1 0 1> | <1 0 0> | 0.013 | 92.9 |
C (mp-48) | <1 0 1> | <0 0 1> | 0.014 | 239.7 |
SrTiO3 (mp-4651) | <1 0 0> | <0 1 1> | 0.027 | 218.8 |
CdWO4 (mp-19387) | <1 1 1> | <1 0 0> | 0.036 | 154.8 |
YVO4 (mp-19133) | <1 0 0> | <1 1 0> | 0.042 | 184.9 |
WS2 (mp-224) | <1 0 1> | <1 1 0> | 0.044 | 184.9 |
GdScO3 (mp-5690) | <1 0 0> | <1 0 0> | 0.050 | 92.9 |
Ga2O3 (mp-886) | <0 1 0> | <0 1 0> | 0.060 | 141.4 |
MgAl2O4 (mp-3536) | <1 0 0> | <0 1 0> | 0.068 | 202.1 |
InAs (mp-20305) | <1 0 0> | <0 1 0> | 0.069 | 303.1 |
ZrO2 (mp-2858) | <1 0 1> | <0 0 1> | 0.073 | 129.1 |
SiO2 (mp-6930) | <1 1 0> | <1 1 1> | 0.077 | 289.2 |
YVO4 (mp-19133) | <1 0 1> | <1 0 0> | 0.080 | 278.7 |
LiF (mp-1138) | <1 0 0> | <0 1 0> | 0.080 | 101.0 |
ZnTe (mp-2176) | <1 0 0> | <0 1 0> | 0.083 | 303.1 |
Mg (mp-153) | <0 0 1> | <0 1 1> | 0.084 | 218.8 |
TbScO3 (mp-31119) | <1 0 0> | <1 0 0> | 0.086 | 92.9 |
MgAl2O4 (mp-3536) | <1 1 0> | <0 1 0> | 0.088 | 282.9 |
MgO (mp-1265) | <1 1 1> | <0 1 1> | 0.090 | 218.8 |
WSe2 (mp-1821) | <0 0 1> | <1 0 0> | 0.096 | 154.8 |
ZrO2 (mp-2858) | <1 0 -1> | <1 0 1> | 0.097 | 36.0 |
MoSe2 (mp-1634) | <0 0 1> | <1 0 0> | 0.097 | 154.8 |
NdGaO3 (mp-3196) | <1 1 1> | <0 1 1> | 0.099 | 136.8 |
GdScO3 (mp-5690) | <0 0 1> | <0 1 0> | 0.108 | 161.7 |
NdGaO3 (mp-3196) | <1 1 0> | <0 0 1> | 0.108 | 184.4 |
Ni (mp-23) | <1 0 0> | <0 0 1> | 0.109 | 36.9 |
MoS2 (mp-1434) | <0 0 1> | <0 1 1> | 0.124 | 218.8 |
MgF2 (mp-1249) | <0 0 1> | <0 0 1> | 0.124 | 110.6 |
WS2 (mp-224) | <0 0 1> | <0 1 1> | 0.125 | 218.8 |
CsI (mp-614603) | <1 0 0> | <0 0 1> | 0.126 | 184.4 |
KCl (mp-23193) | <1 1 0> | <1 1 1> | 0.127 | 289.2 |
Al2O3 (mp-1143) | <0 0 1> | <1 0 1> | 0.128 | 180.2 |
Te2W (mp-22693) | <0 0 1> | <0 1 1> | 0.135 | 109.4 |
CaF2 (mp-2741) | <1 0 0> | <0 1 1> | 0.139 | 246.2 |
TiO2 (mp-390) | <1 1 1> | <1 0 1> | 0.141 | 108.1 |
TeO2 (mp-2125) | <0 0 1> | <0 1 0> | 0.145 | 161.7 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 0> | 0.146 | 92.9 |
Ge (mp-32) | <1 0 0> | <0 1 0> | 0.147 | 101.0 |
TiO2 (mp-390) | <0 0 1> | <0 0 1> | 0.151 | 202.8 |
DyScO3 (mp-31120) | <1 1 1> | <1 0 0> | 0.156 | 278.7 |
MoSe2 (mp-1634) | <1 1 1> | <0 1 0> | 0.169 | 181.9 |
Ga2O3 (mp-886) | <1 0 -1> | <0 1 0> | 0.170 | 303.1 |
TeO2 (mp-2125) | <1 0 0> | <0 1 0> | 0.175 | 141.4 |
GdScO3 (mp-5690) | <1 1 0> | <0 1 1> | 0.182 | 191.5 |
CdWO4 (mp-19387) | <0 1 0> | <0 0 1> | 0.183 | 239.7 |
Fe2O3 (mp-24972) | <1 0 1> | <0 1 0> | 0.183 | 303.1 |
SiO2 (mp-6930) | <0 0 1> | <1 1 0> | 0.184 | 258.8 |
C (mp-48) | <1 0 0> | <0 1 1> | 0.188 | 136.8 |
SiC (mp-11714) | <1 1 1> | <1 0 1> | 0.190 | 108.1 |
ZrO2 (mp-2858) | <0 0 1> | <0 0 1> | 0.194 | 55.3 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
261 | 110 | 137 | 0 | 0 | 0 |
110 | 227 | 101 | 0 | 0 | 0 |
137 | 101 | 240 | 0 | 0 | 0 |
0 | 0 | 0 | 83 | 0 | 0 |
0 | 0 | 0 | 0 | 103 | 0 |
0 | 0 | 0 | 0 | 0 | 100 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
6 | -1.7 | -2.7 | 0 | 0 | 0 |
-1.7 | 5.9 | -1.5 | 0 | 0 | 0 |
-2.7 | -1.5 | 6.3 | 0 | 0 | 0 |
0 | 0 | 0 | 12 | 0 | 0 |
0 | 0 | 0 | 0 | 9.8 | 0 |
0 | 0 | 0 | 0 | 0 | 10 |
Shear Modulus GV83 GPa |
Bulk Modulus KV158 GPa |
Shear Modulus GR78 GPa |
Bulk Modulus KR156 GPa |
Shear Modulus GVRH80 GPa |
Bulk Modulus KVRH157 GPa |
Elastic Anisotropy0.28 |
Poisson's Ratio0.28 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
AsRh (mp-22079) | 0.1342 | 0.004 | 2 |
SbRh (mp-20619) | 0.1228 | 0.000 | 2 |
FeAs (mp-427) | 0.1732 | 0.000 | 2 |
NiGe (mp-1099) | 0.1731 | 0.000 | 2 |
MnAs (mp-612701) | 0.1895 | 0.000 | 2 |
Si (mp-8629) | 0.6756 | 0.294 | 1 |
Si (mp-92) | 0.7488 | 0.294 | 1 |
Sr (mp-10617) | 0.7470 | 0.259 | 1 |
Sn (mp-84) | 0.7466 | 0.036 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Co As |
Final Energy/Atom-6.1840 eV |
Corrected Energy-49.4723 eV
-49.4723 eV = -49.4723 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)