Final Magnetic Moment2.999 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFM |
Formation Energy / Atom-1.852 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. |
Density4.59 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap0.783 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.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 0.000 | 272.8 |
WS2 (mp-224) | <0 0 1> | <0 0 1> | 0.000 | 272.8 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 0.000 | 136.4 |
Mg (mp-153) | <0 0 1> | <0 0 1> | 0.001 | 272.8 |
Cu (mp-30) | <1 1 1> | <0 0 1> | 0.001 | 45.5 |
C (mp-48) | <0 0 1> | <0 0 1> | 0.001 | 136.4 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 0.001 | 272.8 |
Fe2O3 (mp-24972) | <0 0 1> | <0 0 1> | 0.001 | 45.5 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 0.001 | 136.4 |
Te2Mo (mp-602) | <1 0 0> | <0 0 1> | 0.001 | 272.8 |
Au (mp-81) | <1 1 1> | <0 0 1> | 0.001 | 90.9 |
Fe2O3 (mp-24972) | <1 0 1> | <0 1 0> | 0.002 | 150.2 |
BN (mp-984) | <0 0 1> | <0 1 0> | 0.002 | 300.3 |
Mg (mp-153) | <1 0 1> | <0 0 1> | 0.002 | 318.3 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 0.003 | 318.3 |
SiC (mp-11714) | <0 0 1> | <0 0 1> | 0.003 | 318.3 |
GaSe (mp-1943) | <0 0 1> | <0 1 1> | 0.003 | 202.9 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 0.004 | 90.9 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 0.004 | 318.3 |
MgF2 (mp-1249) | <1 1 0> | <0 1 1> | 0.004 | 202.9 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 0.004 | 318.3 |
MoSe2 (mp-1634) | <1 0 0> | <0 1 1> | 0.005 | 202.9 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 0.005 | 272.8 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 0.006 | 318.3 |
TiO2 (mp-390) | <1 1 0> | <1 0 0> | 0.006 | 259.0 |
TiO2 (mp-2657) | <1 0 0> | <0 1 0> | 0.006 | 150.2 |
PbSe (mp-2201) | <1 1 1> | <0 0 1> | 0.007 | 136.4 |
WSe2 (mp-1821) | <0 0 1> | <0 0 1> | 0.007 | 136.4 |
MoSe2 (mp-1634) | <0 0 1> | <0 0 1> | 0.007 | 136.4 |
TiO2 (mp-390) | <1 0 0> | <0 1 0> | 0.008 | 150.2 |
LiGaO2 (mp-5854) | <0 1 1> | <0 1 0> | 0.009 | 300.3 |
GaSb (mp-1156) | <1 1 1> | <0 0 1> | 0.009 | 136.4 |
GaSb (mp-1156) | <1 1 0> | <0 0 1> | 0.010 | 272.8 |
CdSe (mp-2691) | <1 1 0> | <0 0 1> | 0.010 | 272.8 |
BN (mp-984) | <1 1 0> | <0 0 1> | 0.010 | 136.4 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 0.011 | 318.3 |
ZnO (mp-2133) | <0 0 1> | <0 1 1> | 0.011 | 270.5 |
CdSe (mp-2691) | <1 1 1> | <0 0 1> | 0.011 | 136.4 |
LiTaO3 (mp-3666) | <1 0 1> | <0 1 0> | 0.011 | 150.2 |
LiGaO2 (mp-5854) | <1 1 1> | <0 0 1> | 0.011 | 272.8 |
C (mp-66) | <1 1 0> | <0 0 1> | 0.012 | 90.9 |
SiO2 (mp-6930) | <1 1 0> | <1 0 1> | 0.012 | 97.6 |
LiF (mp-1138) | <1 0 0> | <1 1 1> | 0.012 | 219.4 |
CdWO4 (mp-19387) | <0 0 1> | <0 0 1> | 0.012 | 90.9 |
ZnTe (mp-2176) | <1 1 0> | <0 0 1> | 0.013 | 272.8 |
CeO2 (mp-20194) | <1 1 1> | <0 1 1> | 0.013 | 202.9 |
MgF2 (mp-1249) | <1 0 0> | <0 0 1> | 0.013 | 227.4 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 0.013 | 272.8 |
ZrO2 (mp-2858) | <0 1 0> | <1 0 1> | 0.014 | 195.2 |
Si (mp-149) | <1 1 1> | <0 1 1> | 0.014 | 202.9 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
7 | 2 | 2 | 0 | 0 | 0 |
2 | 11 | 3 | 0 | 0 | 0 |
2 | 3 | 10 | 0 | 0 | 0 |
0 | 0 | 0 | 2 | 0 | 0 |
0 | 0 | 0 | 0 | 3 | 0 |
0 | 0 | 0 | 0 | 0 | 2 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
146.3 | -16.9 | -21.2 | 0 | 0 | 0 |
-16.9 | 101.2 | -25.9 | 0 | 0 | 0 |
-21.2 | -25.9 | 114.3 | 0 | 0 | 0 |
0 | 0 | 0 | 551.3 | 0 | 0 |
0 | 0 | 0 | 0 | 381.5 | 0 |
0 | 0 | 0 | 0 | 0 | 442 |
Shear Modulus GV3 GPa |
Bulk Modulus KV4 GPa |
Shear Modulus GR3 GPa |
Bulk Modulus KR4 GPa |
Shear Modulus GVRH3 GPa |
Bulk Modulus KVRH4 GPa |
Elastic Anisotropy0.45 |
Poisson's Ratio0.25 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
OsOF5 (mp-504576) | 0.3533 | 0.000 | 3 |
Ru(OF3)2 (mp-505242) | 0.6066 | 0.000 | 3 |
AsIF12 (mp-555340) | 0.4475 | 0.000 | 3 |
OsOF5 (mp-555514) | 0.3514 | 0.000 | 3 |
SbSNF6 (mp-683956) | 0.7175 | 0.101 | 4 |
AsS(IF3)2 (mp-557628) | 0.6649 | 0.000 | 4 |
PtF6 (mp-505319) | 0.0841 | 0.000 | 2 |
WF6 (mp-555003) | 0.0859 | 0.000 | 2 |
MoF6 (mp-557259) | 0.0826 | 0.000 | 2 |
TeF6 (mp-1875) | 0.0977 | 0.000 | 2 |
OsF6 (mp-22626) | 0.0603 | 0.000 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ir F |
Final Energy/Atom-4.3323 eV |
Corrected Energy-132.3918 eV
Uncorrected energy = -121.3038 eV
Composition-based energy adjustment (-0.462 eV/atom x 24.0 atoms) = -11.0880 eV
Corrected energy = -132.3918 eV
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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)