Final Magnetic Moment0.830 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-0.308 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. |
Density4.46 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 ClassificationSM*
|
SubclassificationESFD†
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Crossing TypePoint
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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] |
---|---|---|---|---|
SiC (mp-11714) | <1 0 1> | <0 0 1> | 0.001 | 161.2 |
Te2W (mp-22693) | <0 0 1> | <1 0 1> | 0.001 | 44.3 |
LiAlO2 (mp-3427) | <1 0 0> | <1 0 1> | 0.003 | 133.0 |
Mg (mp-153) | <1 0 0> | <1 0 1> | 0.004 | 133.0 |
ZrO2 (mp-2858) | <0 0 1> | <1 0 0> | 0.004 | 221.9 |
LiF (mp-1138) | <1 0 0> | <1 1 0> | 0.004 | 268.2 |
CdWO4 (mp-19387) | <1 1 1> | <1 1 1> | 0.005 | 260.3 |
Al (mp-134) | <1 1 0> | <1 0 -1> | 0.005 | 210.7 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 1> | 0.005 | 218.8 |
Ga2O3 (mp-886) | <1 1 -1> | <1 1 0> | 0.005 | 160.9 |
TiO2 (mp-390) | <0 0 1> | <1 1 1> | 0.006 | 130.2 |
MoSe2 (mp-1634) | <0 0 1> | <1 1 -1> | 0.006 | 217.8 |
BN (mp-984) | <0 0 1> | <1 0 -1> | 0.006 | 131.7 |
WSe2 (mp-1821) | <0 0 1> | <1 1 -1> | 0.007 | 217.8 |
TiO2 (mp-390) | <1 0 1> | <1 0 -1> | 0.007 | 79.0 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 -1> | 0.007 | 210.7 |
YAlO3 (mp-3792) | <0 1 0> | <1 0 -1> | 0.008 | 79.0 |
Ge (mp-32) | <1 0 0> | <1 1 0> | 0.008 | 268.2 |
LiTaO3 (mp-3666) | <1 0 0> | <0 0 1> | 0.009 | 214.9 |
ZnO (mp-2133) | <0 0 1> | <1 1 -1> | 0.010 | 217.8 |
Ni (mp-23) | <1 0 0> | <1 0 0> | 0.011 | 24.7 |
LiGaO2 (mp-5854) | <1 0 0> | <1 1 0> | 0.011 | 107.3 |
LiAlO2 (mp-3427) | <1 1 1> | <0 1 0> | 0.011 | 333.5 |
TbScO3 (mp-31119) | <0 0 1> | <0 1 1> | 0.011 | 218.8 |
NdGaO3 (mp-3196) | <1 1 0> | <1 0 0> | 0.012 | 123.3 |
Mg (mp-153) | <1 1 0> | <1 0 -1> | 0.012 | 237.1 |
BN (mp-984) | <1 1 0> | <1 0 -1> | 0.012 | 131.7 |
Ni (mp-23) | <1 1 0> | <1 0 -1> | 0.012 | 52.7 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 0.012 | 161.2 |
KCl (mp-23193) | <1 1 0> | <0 1 0> | 0.012 | 285.9 |
SiO2 (mp-6930) | <1 0 1> | <1 0 -1> | 0.013 | 105.4 |
GaAs (mp-2534) | <1 0 0> | <1 1 0> | 0.013 | 268.2 |
GaN (mp-804) | <1 0 0> | <1 0 1> | 0.014 | 133.0 |
Al2O3 (mp-1143) | <0 0 1> | <1 1 0> | 0.014 | 160.9 |
Te2W (mp-22693) | <0 1 0> | <1 0 -1> | 0.014 | 52.7 |
MgAl2O4 (mp-3536) | <1 1 0> | <1 0 -1> | 0.014 | 289.8 |
AlN (mp-661) | <0 0 1> | <1 0 1> | 0.014 | 221.7 |
GaN (mp-804) | <1 1 1> | <1 1 -1> | 0.015 | 217.8 |
MoS2 (mp-1434) | <0 0 1> | <0 1 1> | 0.015 | 218.8 |
WS2 (mp-224) | <0 0 1> | <0 1 1> | 0.015 | 218.8 |
Mg (mp-153) | <0 0 1> | <0 1 1> | 0.015 | 218.8 |
TiO2 (mp-2657) | <1 0 0> | <0 1 0> | 0.016 | 95.3 |
NdGaO3 (mp-3196) | <1 1 1> | <0 0 1> | 0.017 | 134.3 |
MoSe2 (mp-1634) | <1 0 0> | <1 1 1> | 0.017 | 260.3 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 0.017 | 197.3 |
ZnSe (mp-1190) | <1 0 0> | <1 1 0> | 0.018 | 268.2 |
TiO2 (mp-2657) | <0 0 1> | <1 0 0> | 0.018 | 197.3 |
CaF2 (mp-2741) | <1 0 0> | <1 0 0> | 0.018 | 123.3 |
CsI (mp-614603) | <1 0 0> | <1 0 0> | 0.021 | 123.3 |
LiAlO2 (mp-3427) | <0 0 1> | <1 0 0> | 0.022 | 221.9 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
3 | 1 | -2 | 0 | -0 | 0 |
1 | 71 | 11 | 0 | 0 | 0 |
-2 | 11 | 12 | 0 | -1 | 0 |
0 | 0 | 0 | 2 | 0 | -1 |
-0 | 0 | -1 | 0 | 2 | 0 |
0 | 0 | 0 | -1 | 0 | 3 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
387.3 | -23.6 | 104.7 | 0 | 133.3 | 0 |
-23.6 | 18.2 | -23.1 | 0 | -19.8 | 0 |
104.7 | -23.1 | 131.2 | 0 | 105.1 | 0 |
0 | 0 | 0 | 441.9 | 0 | 108.9 |
133.3 | -19.8 | 105.1 | 0 | 718.6 | 0 |
0 | 0 | 0 | 108.9 | 0 | 378.5 |
Shear Modulus GV6 GPa |
Bulk Modulus KV12 GPa |
Shear Modulus GR2 GPa |
Bulk Modulus KR2 GPa |
Shear Modulus GVRH4 GPa |
Bulk Modulus KVRH7 GPa |
Elastic Anisotropy15.86 |
Poisson's Ratio0.23 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Cu_pv Br |
Final Energy/Atom-2.7655 eV |
Corrected Energy-8.2965 eV
-8.2965 eV = -8.2965 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)