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-3.713 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. |
Density4.64 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap2.801 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 |
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] |
---|---|---|---|---|
SiC (mp-7631) | <1 1 1> | <0 1 0> | 0.000 | 164.2 |
SiC (mp-11714) | <0 0 1> | <0 0 1> | 0.001 | 49.7 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 0.001 | 49.7 |
TePb (mp-19717) | <1 1 1> | <0 0 1> | 0.001 | 149.0 |
WSe2 (mp-1821) | <0 0 1> | <0 0 1> | 0.001 | 298.0 |
MoSe2 (mp-1634) | <0 0 1> | <0 0 1> | 0.001 | 298.0 |
SiC (mp-8062) | <1 1 1> | <0 0 1> | 0.001 | 99.3 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 0.002 | 99.3 |
Ga2O3 (mp-886) | <1 0 -1> | <0 0 1> | 0.002 | 347.7 |
TiO2 (mp-2657) | <1 0 0> | <0 0 1> | 0.002 | 248.3 |
SiC (mp-11714) | <1 0 0> | <1 0 0> | 0.002 | 94.3 |
SiC (mp-11714) | <1 1 0> | <0 1 0> | 0.003 | 54.7 |
C (mp-48) | <0 0 1> | <0 0 1> | 0.003 | 99.3 |
SiC (mp-7631) | <1 1 0> | <0 1 0> | 0.003 | 164.2 |
Fe2O3 (mp-24972) | <1 0 0> | <1 0 0> | 0.003 | 282.9 |
SiC (mp-11714) | <1 1 1> | <0 1 1> | 0.003 | 221.7 |
C (mp-66) | <1 1 0> | <1 1 0> | 0.003 | 109.0 |
GaSe (mp-1943) | <0 0 1> | <1 1 1> | 0.004 | 239.6 |
Fe2O3 (mp-24972) | <0 0 1> | <0 1 0> | 0.004 | 273.7 |
YAlO3 (mp-3792) | <1 1 1> | <1 0 0> | 0.004 | 188.6 |
Cu (mp-30) | <1 1 1> | <0 1 0> | 0.005 | 273.7 |
Ag (mp-124) | <1 1 0> | <1 1 0> | 0.005 | 218.1 |
MgF2 (mp-1249) | <1 1 0> | <0 0 1> | 0.006 | 248.3 |
BaTiO3 (mp-5986) | <1 0 0> | <1 1 0> | 0.007 | 218.1 |
YVO4 (mp-19133) | <1 1 0> | <0 1 0> | 0.007 | 328.4 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 0.007 | 347.7 |
NaCl (mp-22862) | <1 1 1> | <0 1 1> | 0.008 | 221.7 |
CdWO4 (mp-19387) | <0 1 1> | <1 0 0> | 0.009 | 282.9 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 0.009 | 149.0 |
LaAlO3 (mp-2920) | <1 1 1> | <0 0 1> | 0.009 | 248.3 |
CdTe (mp-406) | <1 0 0> | <0 0 1> | 0.009 | 347.7 |
ZnO (mp-2133) | <1 0 0> | <0 0 1> | 0.010 | 248.3 |
Au (mp-81) | <1 1 0> | <1 1 0> | 0.010 | 218.1 |
InSb (mp-20012) | <1 0 0> | <0 0 1> | 0.010 | 347.7 |
C (mp-48) | <1 1 0> | <0 1 0> | 0.011 | 164.2 |
YVO4 (mp-19133) | <1 1 1> | <0 1 0> | 0.012 | 164.2 |
AlN (mp-661) | <0 0 1> | <0 1 1> | 0.012 | 221.7 |
YAlO3 (mp-3792) | <1 0 1> | <0 0 1> | 0.013 | 49.7 |
AlN (mp-661) | <1 0 1> | <1 0 1> | 0.013 | 106.6 |
TiO2 (mp-390) | <0 0 1> | <0 1 0> | 0.013 | 328.4 |
AlN (mp-661) | <1 1 0> | <0 1 0> | 0.014 | 54.7 |
BN (mp-984) | <1 0 1> | <0 1 0> | 0.015 | 164.2 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 0.015 | 282.9 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 0.015 | 49.7 |
CdTe (mp-406) | <1 1 1> | <0 0 1> | 0.016 | 149.0 |
CeO2 (mp-20194) | <1 0 0> | <0 1 1> | 0.017 | 147.8 |
LiGaO2 (mp-5854) | <0 0 1> | <0 1 0> | 0.018 | 54.7 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 0> | 0.018 | 219.0 |
Si (mp-149) | <1 0 0> | <0 1 1> | 0.018 | 147.8 |
InSb (mp-20012) | <1 1 1> | <0 0 1> | 0.018 | 149.0 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
10 | 2 | 2 | 0 | 0 | 0 |
2 | 10 | 2 | 0 | 0 | 0 |
2 | 2 | 10 | 0 | 0 | 0 |
0 | 0 | 0 | 2 | 0 | 0 |
0 | 0 | 0 | 0 | 3 | 0 |
0 | 0 | 0 | 0 | 0 | 3 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
114.3 | -20.6 | -20.7 | 0 | 0 | 0 |
-20.6 | 112.7 | -22.1 | 0 | 0 | 0 |
-20.7 | -22.1 | 114.1 | 0 | 0 | 0 |
0 | 0 | 0 | 445.5 | 0 | 0 |
0 | 0 | 0 | 0 | 391.9 | 0 |
0 | 0 | 0 | 0 | 0 | 383.2 |
Shear Modulus GV3 GPa |
Bulk Modulus KV5 GPa |
Shear Modulus GR3 GPa |
Bulk Modulus KR5 GPa |
Shear Modulus GVRH3 GPa |
Bulk Modulus KVRH5 GPa |
Elastic Anisotropy0.22 |
Poisson's Ratio0.24 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
OsOF5 (mp-504576) | 0.3621 | 0.000 | 3 |
AsIF12 (mp-555340) | 0.4514 | 0.000 | 3 |
OsOF5 (mp-555514) | 0.3605 | 0.000 | 3 |
Rh(OF3)2 (mp-19790) | 0.6039 | 0.000 | 3 |
SbSNF6 (mp-683956) | 0.6960 | 0.101 | 4 |
Na2H6PtO6 (mp-632760) | 0.7473 | 0.000 | 4 |
Na2Hf(HO)6 (mp-643896) | 0.7104 | 0.018 | 4 |
AsS(IF3)2 (mp-557628) | 0.6388 | 0.000 | 4 |
PtF6 (mp-505319) | 0.0749 | 0.000 | 2 |
MoF6 (mp-557259) | 0.1468 | 0.000 | 2 |
IrF6 (mp-560553) | 0.1245 | 0.000 | 2 |
OsF6 (mp-22626) | 0.1462 | 0.000 | 2 |
ReCl6 (mp-1078114) | 0.1361 | 0.000 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: U F |
Final Energy/Atom-6.5439 eV |
Corrected Energy-183.2295 eV
-183.2295 eV = -183.2295 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)