Final Magnetic Moment0.002 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-2.663 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. |
Density2.95 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap4.169 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%)
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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] |
---|---|---|---|---|
ZrO2 (mp-2858) | <1 0 0> | <0 1 1> | 0.001 | 142.9 |
MgF2 (mp-1249) | <1 1 1> | <0 0 1> | 0.001 | 240.1 |
ZnO (mp-2133) | <1 1 0> | <0 1 0> | 0.001 | 211.5 |
NaCl (mp-22862) | <1 1 1> | <0 0 1> | 0.001 | 336.2 |
AlN (mp-661) | <1 1 1> | <0 1 1> | 0.002 | 142.9 |
ZnO (mp-2133) | <0 0 1> | <0 0 1> | 0.003 | 288.2 |
Mg (mp-153) | <0 0 1> | <0 0 1> | 0.003 | 336.2 |
Ni (mp-23) | <1 1 0> | <1 1 0> | 0.003 | 105.1 |
ZnO (mp-2133) | <1 0 1> | <0 0 1> | 0.004 | 336.2 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 0.004 | 210.3 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 0.006 | 336.2 |
LiAlO2 (mp-3427) | <0 0 1> | <0 0 1> | 0.006 | 192.1 |
CaCO3 (mp-3953) | <0 0 1> | <0 1 0> | 0.007 | 264.4 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 0.007 | 272.6 |
Al (mp-134) | <1 1 0> | <1 1 0> | 0.007 | 210.3 |
ZrO2 (mp-2858) | <1 0 -1> | <0 1 1> | 0.007 | 71.4 |
C (mp-66) | <1 1 1> | <0 1 0> | 0.007 | 264.4 |
BN (mp-984) | <0 0 1> | <0 1 0> | 0.008 | 264.4 |
BN (mp-984) | <1 0 1> | <0 1 0> | 0.008 | 158.6 |
YAlO3 (mp-3792) | <0 0 1> | <0 1 1> | 0.008 | 142.9 |
SiO2 (mp-6930) | <0 0 1> | <0 1 0> | 0.009 | 264.4 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 0.009 | 272.6 |
AlN (mp-661) | <1 0 0> | <0 1 0> | 0.009 | 158.6 |
ZnO (mp-2133) | <1 0 0> | <0 1 0> | 0.010 | 52.9 |
YAlO3 (mp-3792) | <0 1 1> | <0 0 1> | 0.010 | 48.0 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 0.010 | 48.0 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 0.010 | 240.1 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 0.010 | 144.1 |
YAlO3 (mp-3792) | <0 1 0> | <0 1 0> | 0.011 | 158.6 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 0.011 | 210.3 |
CdS (mp-672) | <0 0 1> | <0 1 0> | 0.011 | 264.4 |
TbScO3 (mp-31119) | <0 1 1> | <1 0 0> | 0.011 | 272.6 |
GdScO3 (mp-5690) | <0 1 1> | <1 0 0> | 0.011 | 272.6 |
ZrO2 (mp-2858) | <0 0 1> | <0 0 1> | 0.012 | 192.1 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 0.013 | 336.2 |
ZrO2 (mp-2858) | <0 1 1> | <0 0 1> | 0.013 | 240.1 |
CaF2 (mp-2741) | <1 1 1> | <0 1 1> | 0.014 | 214.3 |
MgO (mp-1265) | <1 1 1> | <0 0 1> | 0.014 | 96.1 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 0> | 0.014 | 272.6 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 0.015 | 288.2 |
TiO2 (mp-390) | <1 1 1> | <0 1 1> | 0.017 | 214.3 |
LiTaO3 (mp-3666) | <0 0 1> | <0 0 1> | 0.017 | 48.0 |
Mg (mp-153) | <1 1 0> | <0 1 1> | 0.018 | 142.9 |
LiNbO3 (mp-3731) | <1 0 1> | <0 1 0> | 0.018 | 158.6 |
GaP (mp-2490) | <1 1 1> | <0 1 1> | 0.018 | 214.3 |
TiO2 (mp-390) | <0 0 1> | <0 0 1> | 0.019 | 144.1 |
Mg (mp-153) | <1 0 0> | <0 1 1> | 0.019 | 214.3 |
YAlO3 (mp-3792) | <1 0 0> | <0 1 0> | 0.019 | 158.6 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 1 0> | 0.020 | 264.4 |
SiC (mp-11714) | <1 1 1> | <0 1 1> | 0.020 | 214.3 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
9 | 2 | 3 | 0 | 0 | 0 |
2 | 11 | 2 | 0 | 0 | 0 |
3 | 2 | 10 | 0 | 0 | 0 |
0 | 0 | 0 | 2 | 0 | 0 |
0 | 0 | 0 | 0 | 2 | 0 |
0 | 0 | 0 | 0 | 0 | 2 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
124.5 | -15 | -31.8 | 0 | 0 | 0 |
-15 | 99.7 | -18.1 | 0 | 0 | 0 |
-31.8 | -18.1 | 113.7 | 0 | 0 | 0 |
0 | 0 | 0 | 537.7 | 0 | 0 |
0 | 0 | 0 | 0 | 434.1 | 0 |
0 | 0 | 0 | 0 | 0 | 409.2 |
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 Anisotropy0.44 |
Poisson's Ratio0.26 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
OsOF5 (mp-504576) | 0.3526 | 0.000 | 3 |
Ru(OF3)2 (mp-505242) | 0.6236 | 0.000 | 3 |
AsIF12 (mp-555340) | 0.4419 | 0.000 | 3 |
OsOF5 (mp-555514) | 0.3494 | 0.000 | 3 |
SbSNF6 (mp-683956) | 0.7305 | 0.101 | 4 |
AsS(IF3)2 (mp-557628) | 0.6841 | 0.000 | 4 |
PtF6 (mp-505319) | 0.1191 | 0.000 | 2 |
WF6 (mp-555003) | 0.0228 | 0.000 | 2 |
IrF6 (mp-560553) | 0.0826 | 0.000 | 2 |
TeF6 (mp-1875) | 0.0465 | 0.000 | 2 |
OsF6 (mp-22626) | 0.0584 | 0.000 | 2 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesMo: 4.38 eV |
PseudopotentialsVASP PAW: Mo_pv F |
Final Energy/Atom-4.9251 eV |
Corrected Energy-152.0276 eV
-152.0276 eV = -137.9036 eV (uncorrected energy) - 14.1240 eV (MP Advanced Correction)
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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)