Final Magnetic Moment0.999 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-2.134 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.112 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. |
Density3.47 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCr2(MoO4)3 + V4Cr2O13 + MoO3 |
Band Gap2.270 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> | 261.4 |
LaAlO3 (mp-2920) | <1 0 0> | <0 1 -1> | 277.5 |
LaAlO3 (mp-2920) | <1 1 0> | <0 0 1> | 261.4 |
LaAlO3 (mp-2920) | <1 1 1> | <0 0 1> | 261.4 |
AlN (mp-661) | <0 0 1> | <0 1 0> | 226.2 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 261.4 |
AlN (mp-661) | <1 0 1> | <1 1 0> | 230.8 |
AlN (mp-661) | <1 1 0> | <1 -1 1> | 214.3 |
AlN (mp-661) | <1 1 1> | <1 -1 1> | 142.8 |
CeO2 (mp-20194) | <1 0 0> | <1 -1 1> | 214.3 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 261.4 |
GaAs (mp-2534) | <1 0 0> | <0 1 -1> | 222.0 |
GaAs (mp-2534) | <1 1 0> | <0 1 0> | 45.2 |
GaAs (mp-2534) | <1 1 1> | <0 1 0> | 226.2 |
GaN (mp-804) | <0 0 1> | <0 1 -1> | 222.0 |
GaN (mp-804) | <1 0 0> | <0 1 -1> | 166.5 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 215.5 |
GaN (mp-804) | <1 1 0> | <0 1 0> | 90.5 |
GaN (mp-804) | <1 1 1> | <0 1 0> | 316.7 |
SiO2 (mp-6930) | <1 0 0> | <1 -1 1> | 214.3 |
SiO2 (mp-6930) | <1 0 1> | <0 1 0> | 135.7 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 149.4 |
KCl (mp-23193) | <1 1 0> | <0 1 0> | 181.0 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 0> | 90.5 |
DyScO3 (mp-31120) | <0 1 0> | <1 1 1> | 88.1 |
DyScO3 (mp-31120) | <0 1 1> | <1 -1 1> | 214.3 |
DyScO3 (mp-31120) | <1 0 0> | <0 1 0> | 45.2 |
DyScO3 (mp-31120) | <1 0 1> | <1 1 -1> | 165.7 |
DyScO3 (mp-31120) | <1 1 0> | <0 1 0> | 316.7 |
DyScO3 (mp-31120) | <1 1 1> | <1 -1 1> | 71.4 |
InAs (mp-20305) | <1 0 0> | <1 0 -1> | 259.5 |
ZnSe (mp-1190) | <1 0 0> | <0 1 -1> | 222.0 |
ZnSe (mp-1190) | <1 1 0> | <0 1 0> | 45.2 |
ZnSe (mp-1190) | <1 1 1> | <0 1 0> | 226.2 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 -1> | 111.0 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 0> | 45.2 |
KTaO3 (mp-3614) | <1 1 1> | <0 1 0> | 226.2 |
CdS (mp-672) | <1 0 0> | <0 1 0> | 316.7 |
CdS (mp-672) | <1 0 1> | <0 1 0> | 226.2 |
CdS (mp-672) | <1 1 1> | <1 -1 0> | 315.4 |
LiF (mp-1138) | <1 0 0> | <0 1 1> | 185.0 |
LiF (mp-1138) | <1 1 0> | <0 1 0> | 45.2 |
LiF (mp-1138) | <1 1 1> | <0 1 0> | 226.2 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 269.4 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 224.1 |
YVO4 (mp-19133) | <1 1 0> | <0 1 -1> | 333.0 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 224.1 |
TePb (mp-19717) | <1 1 0> | <0 1 0> | 181.0 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 323.3 |
Ag (mp-124) | <1 1 0> | <0 1 0> | 271.4 |
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 |
---|---|---|---|
MgMo2O7 (mp-504620) | 0.2465 | 0.000 | 3 |
CrP2O7 (mvc-14928) | 0.5609 | 0.198 | 3 |
NiP2O7 (mvc-15036) | 0.5362 | 0.227 | 3 |
CrP2O7 (mp-540267) | 0.5550 | 0.198 | 3 |
NiP2O7 (mp-540273) | 0.5417 | 0.227 | 3 |
Li2Fe(PO3)8 (mp-694564) | 0.6247 | 0.082 | 4 |
Ti3Sb2(PO4)6 (mp-774763) | 0.5810 | 0.093 | 4 |
V3Sb2(PO4)6 (mp-773504) | 0.5807 | 0.110 | 4 |
AlH4NF4 (mp-696815) | 0.6130 | 0.000 | 4 |
VFeMoO7 (mp-19180) | 0.0787 | 0.198 | 4 |
Cr19O48 (mp-850874) | 0.7418 | 0.167 | 2 |
Cr19O48 (mp-780521) | 0.7351 | 0.085 | 2 |
Cr8O21 (mp-565489) | 0.5248 | 0.040 | 2 |
Cr5O12 (mp-19575) | 0.6592 | 0.142 | 2 |
VCrP2(HO5)2 (mp-766804) | 0.7279 | 0.046 | 5 |
Mg7VFeMo15O56 (mp-743786) | 0.3391 | 0.020 | 5 |
Zr2P3H4NO12 (mp-39770) | 0.6331 | 0.000 | 5 |
MgVFeMo3O14 (mp-705896) | 0.2918 | 0.124 | 5 |
Al2P3H9(CO3)3 (mp-556858) | 0.7109 | 0.000 | 5 |
LiMnVP2(HO5)2 (mp-765378) | 0.7495 | 0.046 | 6 |
LiMnVP2(HO5)2 (mp-765324) | 0.7344 | 0.046 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesV: 3.25 eVCr: 3.7 eV Mo: 4.38 eV |
PseudopotentialsVASP PAW: V_pv Cr_pv Mo_pv O |
Final Energy/Atom-7.3416 eV |
Corrected Energy-170.2514 eV
Uncorrected energy = -146.8314 eV
Composition-based energy adjustment (-0.687 eV/atom x 14.0 atoms) = -9.6180 eV
Composition-based energy adjustment (-1.700 eV/atom x 2.0 atoms) = -3.4000 eV
Composition-based energy adjustment (-1.999 eV/atom x 2.0 atoms) = -3.9980 eV
Composition-based energy adjustment (-3.202 eV/atom x 2.0 atoms) = -6.4040 eV
Corrected energy = -170.2514 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)