Final Magnetic Moment0.906 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-1.410 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.136 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. |
Density4.06 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCr5O12 + Cr2(Bi2O5)3 + O2 |
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 MauguinP21/c [14] |
Hall-P 2ybc |
Point Group2/m |
Crystal Systemmonoclinic |
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] |
---|---|---|---|
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 305.6 |
BaF2 (mp-1029) | <1 0 0> | <0 1 0> | 232.7 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 305.6 |
KCl (mp-23193) | <1 1 0> | <0 1 0> | 232.7 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 0> | 325.7 |
DyScO3 (mp-31120) | <1 0 1> | <0 1 0> | 279.2 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 183.4 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 199.6 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 305.6 |
Te2W (mp-22693) | <0 1 0> | <0 1 0> | 279.2 |
TePb (mp-19717) | <1 1 0> | <0 1 1> | 307.3 |
Te2Mo (mp-602) | <0 0 1> | <0 1 0> | 279.2 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 305.6 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 305.6 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 305.6 |
LaAlO3 (mp-2920) | <1 0 0> | <1 0 -1> | 293.5 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 305.6 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 305.6 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 305.6 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 244.5 |
AlN (mp-661) | <1 1 1> | <0 1 0> | 325.7 |
Al (mp-134) | <1 0 0> | <0 1 0> | 279.2 |
Al (mp-134) | <1 1 0> | <0 0 1> | 183.4 |
LiGaO2 (mp-5854) | <0 0 1> | <0 0 1> | 305.6 |
LiGaO2 (mp-5854) | <1 0 1> | <0 0 1> | 183.4 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 61.1 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 305.6 |
BaF2 (mp-1029) | <1 1 0> | <0 1 0> | 232.7 |
GaN (mp-804) | <1 1 0> | <1 0 -1> | 293.5 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 61.1 |
CdTe (mp-406) | <1 1 0> | <0 1 1> | 307.3 |
TeO2 (mp-2125) | <0 1 1> | <1 0 -1> | 293.5 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 244.5 |
SiO2 (mp-6930) | <1 0 1> | <0 1 1> | 307.3 |
SiO2 (mp-6930) | <1 1 0> | <1 0 -1> | 97.8 |
SiC (mp-7631) | <1 0 0> | <0 0 1> | 244.5 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 305.6 |
DyScO3 (mp-31120) | <0 1 1> | <0 1 0> | 325.7 |
InAs (mp-20305) | <1 0 0> | <0 1 0> | 232.7 |
InAs (mp-20305) | <1 1 0> | <0 1 0> | 279.2 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 0> | 279.2 |
Fe3O4 (mp-19306) | <1 0 0> | <0 0 1> | 305.6 |
MgO (mp-1265) | <1 0 0> | <0 1 0> | 325.7 |
LiF (mp-1138) | <1 0 0> | <0 1 0> | 279.2 |
TiO2 (mp-2657) | <1 0 0> | <0 1 0> | 325.7 |
TiO2 (mp-2657) | <1 0 1> | <0 0 1> | 183.4 |
TiO2 (mp-2657) | <1 1 0> | <0 1 0> | 232.7 |
TiO2 (mp-2657) | <1 1 1> | <0 1 1> | 230.5 |
Te2Mo (mp-602) | <1 0 0> | <0 1 0> | 279.2 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 305.6 |
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 |
---|---|---|---|
VBiO5 (mvc-11632) | 0.4386 | 0.288 | 3 |
CrPO4 (mp-540393) | 0.5741 | 0.123 | 3 |
CrPO4 (mp-31645) | 0.5762 | 0.119 | 3 |
BiMoO5 (mvc-9130) | 0.2515 | 0.191 | 3 |
BiWO5 (mvc-9129) | 0.2448 | 0.277 | 3 |
NaHSeO4 (mp-644302) | 0.4955 | 0.002 | 4 |
AgMoPO6 (mp-19569) | 0.5239 | 0.000 | 4 |
Li2Sn5(PO4)4 (mp-757282) | 0.4980 | 0.067 | 4 |
SrMo(PO4)2 (mvc-3000) | 0.4815 | 0.091 | 4 |
SrP2WO8 (mvc-3028) | 0.4537 | 0.106 | 4 |
LiMnPH2O5 (mp-780882) | 0.6479 | 0.086 | 5 |
K2CoP2WO10 (mp-645301) | 0.6434 | 0.000 | 5 |
TiZnSb(PO4)3 (mvc-8965) | 0.6665 | 0.090 | 5 |
MgNiBiP2O9 (mvc-8484) | 0.5982 | 0.132 | 5 |
ZnNiBiP2O9 (mvc-8698) | 0.5633 | 0.141 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesCr: 3.7 eV |
PseudopotentialsVASP PAW: Cr_pv Bi O |
Final Energy/Atom-6.0902 eV |
Corrected Energy-192.6242 eV
-192.6242 eV = -170.5264 eV (uncorrected energy) - 14.0458 eV (MP Anion Correction) - 8.0520 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)