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-0.612 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. |
Density4.56 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 MauguinC2/m [12] |
Hall-C 2y |
Point Group2/m |
Crystal Systemmonoclinic |
Topological ClassificationTI*
|
SubclassificationSEBR†
|
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] |
---|---|---|---|---|
GaP (mp-2490) | <1 1 1> | <1 0 1> | 0.008 | 209.6 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 -1> | 0.011 | 173.7 |
LaAlO3 (mp-2920) | <0 0 1> | <1 0 0> | 0.014 | 178.3 |
CaF2 (mp-2741) | <1 1 1> | <1 0 1> | 0.027 | 209.6 |
SrTiO3 (mp-4651) | <1 0 1> | <1 0 -1> | 0.031 | 322.7 |
SiC (mp-7631) | <0 0 1> | <1 0 0> | 0.042 | 66.9 |
SiC (mp-11714) | <0 0 1> | <1 0 0> | 0.049 | 66.9 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 0.050 | 131.4 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 0.060 | 183.9 |
PbS (mp-21276) | <1 0 0> | <0 0 1> | 0.061 | 289.0 |
SiC (mp-8062) | <1 1 1> | <1 0 -1> | 0.061 | 99.3 |
TbScO3 (mp-31119) | <0 1 0> | <1 0 -1> | 0.062 | 173.7 |
Te2Mo (mp-602) | <0 0 1> | <1 0 -1> | 0.066 | 99.3 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 0.082 | 156.0 |
InSb (mp-20012) | <1 0 0> | <0 1 0> | 0.086 | 264.8 |
CdTe (mp-406) | <1 0 0> | <0 1 0> | 0.091 | 264.8 |
Cu (mp-30) | <1 0 0> | <1 0 0> | 0.094 | 156.0 |
WSe2 (mp-1821) | <1 1 1> | <0 0 1> | 0.101 | 262.7 |
Si (mp-149) | <1 1 1> | <1 0 1> | 0.114 | 209.6 |
LaF3 (mp-905) | <0 0 1> | <0 0 1> | 0.116 | 315.2 |
CeO2 (mp-20194) | <1 1 1> | <1 0 1> | 0.123 | 209.6 |
Fe3O4 (mp-19306) | <1 0 0> | <0 0 1> | 0.136 | 289.0 |
TeO2 (mp-2125) | <1 1 0> | <1 0 -1> | 0.137 | 99.3 |
Te2W (mp-22693) | <1 1 0> | <1 0 0> | 0.139 | 111.4 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 0.158 | 66.9 |
BaTiO3 (mp-5986) | <0 0 1> | <0 1 0> | 0.164 | 158.9 |
BN (mp-984) | <1 0 1> | <1 0 -1> | 0.166 | 99.3 |
ZrO2 (mp-2858) | <1 0 -1> | <1 0 0> | 0.173 | 178.3 |
BaTiO3 (mp-5986) | <1 1 1> | <1 0 -1> | 0.178 | 198.6 |
ZrO2 (mp-2858) | <0 0 1> | <1 0 -1> | 0.197 | 248.2 |
Cu (mp-30) | <1 1 0> | <1 0 0> | 0.217 | 111.4 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 0.223 | 78.8 |
Au (mp-81) | <1 1 0> | <1 0 0> | 0.227 | 222.9 |
CdWO4 (mp-19387) | <1 1 0> | <1 1 1> | 0.232 | 202.6 |
C (mp-48) | <1 1 0> | <0 0 1> | 0.242 | 131.4 |
SiC (mp-11714) | <1 0 0> | <1 0 -1> | 0.243 | 124.1 |
C (mp-66) | <1 0 0> | <1 0 0> | 0.256 | 156.0 |
TeO2 (mp-2125) | <0 1 0> | <0 0 1> | 0.259 | 210.2 |
Ga2O3 (mp-886) | <1 0 1> | <0 0 1> | 0.261 | 183.9 |
InP (mp-20351) | <1 0 0> | <0 0 1> | 0.269 | 289.0 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 0.271 | 222.9 |
DyScO3 (mp-31120) | <1 1 1> | <0 1 0> | 0.278 | 211.8 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 0 1> | 0.278 | 209.6 |
Ag (mp-124) | <1 1 0> | <1 0 0> | 0.279 | 222.9 |
TbScO3 (mp-31119) | <1 1 1> | <0 1 0> | 0.285 | 211.8 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 0.289 | 133.7 |
C (mp-48) | <0 0 1> | <0 0 1> | 0.290 | 262.7 |
LiGaO2 (mp-5854) | <0 1 1> | <0 0 1> | 0.294 | 131.4 |
Te2Mo (mp-602) | <1 0 0> | <1 0 0> | 0.299 | 111.4 |
Ni (mp-23) | <1 1 1> | <1 0 -1> | 0.305 | 273.0 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
354 | 77 | 77 | 0 | -30 | 0 |
77 | 269 | 60 | 0 | 22 | 0 |
77 | 60 | 330 | 0 | -12 | 0 |
0 | 0 | 0 | 129 | 0 | 27 |
-30 | 22 | -12 | 0 | 123 | 0 |
0 | 0 | 0 | 27 | 0 | 138 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
3.2 | -0.9 | -0.6 | 0 | 0.9 | 0 |
-0.9 | 4.2 | -0.6 | 0 | -1 | 0 |
-0.6 | -0.6 | 3.3 | 0 | 0.3 | 0 |
0 | 0 | 0 | 8.1 | 0 | -1.6 |
0.9 | -1 | 0.3 | 0 | 8.6 | 0 |
0 | 0 | 0 | -1.6 | 0 | 7.6 |
Shear Modulus GV127 GPa |
Bulk Modulus KV153 GPa |
Shear Modulus GR122 GPa |
Bulk Modulus KR151 GPa |
Shear Modulus GVRH124 GPa |
Bulk Modulus KVRH152 GPa |
Elastic Anisotropy0.25 |
Poisson's Ratio0.18 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
NbPSe (mp-7524) | 0.5173 | 0.061 | 3 |
CeCu4Sn (mp-655580) | 0.5307 | 0.291 | 3 |
Ce3NF6 (mp-675921) | 0.6344 | 0.068 | 3 |
TiTeAs (mp-11113) | 0.6220 | 0.000 | 3 |
Pr3NF6 (mp-33319) | 0.6103 | 0.057 | 3 |
NbAs2 (mp-7598) | 0.1544 | 0.000 | 2 |
CrP2 (mp-7291) | 0.2080 | 0.000 | 2 |
TaAs2 (mp-12561) | 0.1993 | 0.000 | 2 |
As2W (mp-1077179) | 0.2001 | 0.003 | 2 |
MoAs2 (mp-1337) | 0.1483 | 0.000 | 2 |
Rb (mp-640416) | 0.7229 | 0.057 | 1 |
Hg (mp-1077098) | 0.6911 | 0.020 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: V_pv P |
Final Energy/Atom-7.2482 eV |
Corrected Energy-43.4889 eV
-43.4889 eV = -43.4889 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)