Final Magnetic Moment5.998 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-1.692 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.040 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. |
Density2.92 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCr5O12 + O2 |
Band Gap1.602 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 MauguinP1 [2] |
Hall-P 1 |
Point Group1 |
Crystal Systemtriclinic |
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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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 251.3 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 179.5 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 323.1 |
GaN (mp-804) | <0 0 1> | <1 0 1> | 275.5 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 179.5 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 323.1 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 251.3 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 323.1 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 323.1 |
CdS (mp-672) | <1 0 1> | <0 1 1> | 260.2 |
LiF (mp-1138) | <1 0 0> | <0 1 0> | 281.1 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 323.1 |
YVO4 (mp-19133) | <1 1 0> | <1 0 0> | 252.0 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 251.3 |
BN (mp-984) | <0 0 1> | <0 0 1> | 71.8 |
BN (mp-984) | <1 0 1> | <0 0 1> | 179.5 |
MoS2 (mp-1434) | <0 0 1> | <1 0 1> | 275.5 |
Al (mp-134) | <1 0 0> | <1 0 1> | 275.5 |
Al (mp-134) | <1 1 0> | <0 0 1> | 323.1 |
LiGaO2 (mp-5854) | <1 0 0> | <1 0 0> | 252.0 |
SiC (mp-7631) | <0 0 1> | <0 1 0> | 140.6 |
MgO (mp-1265) | <1 1 1> | <0 0 1> | 251.3 |
TiO2 (mp-2657) | <1 0 1> | <0 0 1> | 251.3 |
TiO2 (mp-2657) | <1 1 0> | <0 0 1> | 215.4 |
TiO2 (mp-2657) | <1 1 1> | <0 0 1> | 143.6 |
GdScO3 (mp-5690) | <0 1 0> | <0 0 1> | 179.5 |
Mg (mp-153) | <1 0 0> | <0 0 1> | 215.4 |
KP(HO2)2 (mp-23959) | <0 1 1> | <0 1 0> | 210.9 |
GaP (mp-2490) | <1 1 0> | <0 0 1> | 251.3 |
Ni (mp-23) | <1 1 1> | <0 0 1> | 287.2 |
BaTiO3 (mp-5986) | <0 0 1> | <1 0 1> | 275.5 |
SiC (mp-11714) | <0 0 1> | <0 1 0> | 140.6 |
SiC (mp-11714) | <1 0 0> | <0 0 1> | 251.3 |
SiC (mp-11714) | <1 1 1> | <0 1 0> | 281.1 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 143.6 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 251.3 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 143.6 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 251.3 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 251.3 |
BaF2 (mp-1029) | <1 0 0> | <1 0 1> | 275.5 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 215.4 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 251.3 |
MoSe2 (mp-1634) | <0 0 1> | <0 0 1> | 251.3 |
MoSe2 (mp-1634) | <1 0 0> | <0 1 1> | 260.2 |
MoSe2 (mp-1634) | <1 1 0> | <1 1 1> | 262.8 |
Ga2O3 (mp-886) | <1 0 -1> | <0 0 1> | 359.0 |
Ga2O3 (mp-886) | <1 0 0> | <0 0 1> | 359.0 |
Si (mp-149) | <1 1 0> | <0 0 1> | 251.3 |
Si (mp-149) | <1 1 1> | <0 0 1> | 251.3 |
SiO2 (mp-6930) | <0 0 1> | <1 -1 1> | 194.8 |
A full elastic tensor has not been calculated for this material. Registered users can view statistical-learning-based predictions of this material's bulk and shear moduli.
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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Lu2P4O13 (mp-780377) | 0.7290 | 0.027 | 3 |
MgMo2O7 (mp-504620) | 0.4687 | 0.000 | 3 |
Fe2(MoO4)3 (mvc-8023) | 0.7126 | 0.353 | 3 |
Cr3(FeO6)2 (mvc-7922) | 0.6883 | 0.258 | 3 |
LiCr3O8 (mp-772513) | 0.7325 | 0.124 | 3 |
Li6Nb3P8O29 (mp-778109) | 0.6994 | 0.082 | 4 |
Li3V3P8O29 (mp-764031) | 0.7001 | 0.048 | 4 |
Li3Bi3P8O29 (mp-684454) | 0.6294 | 0.098 | 4 |
VCrMoO7 (mp-19015) | 0.5248 | 0.112 | 4 |
VFeMoO7 (mp-19180) | 0.5495 | 0.198 | 4 |
FeP3H5NO10 (mp-743646) | 0.7123 | 0.084 | 5 |
Mg7VFeMo15O56 (mp-743786) | 0.4653 | 0.020 | 5 |
MgVFeMo3O14 (mp-705896) | 0.4423 | 0.124 | 5 |
Al2P3H9(CO3)3 (mp-556858) | 0.6821 | 0.000 | 5 |
Ti2P4H9C2NO16 (mp-709069) | 0.7161 | 0.039 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesCr: 3.7 eV |
PseudopotentialsVASP PAW: Cr_pv O |
Final Energy/Atom-6.8742 eV |
Corrected Energy-230.2042 eV
-230.2042 eV = -199.3521 eV (uncorrected energy) - 16.1040 eV (MP Advanced Correction) - 14.7481 eV (MP Anion 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)