Final Magnetic Moment0.000 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-2.073 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.011 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. |
Density2.65 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCr5O12 + BeO + O2 |
Band Gap2.429 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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 1 1> | 277.8 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 204.5 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 81.8 |
CeO2 (mp-20194) | <1 1 0> | <1 0 -1> | 128.8 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 204.5 |
GaAs (mp-2534) | <1 1 0> | <1 0 1> | 96.9 |
GaN (mp-804) | <0 0 1> | <0 1 1> | 277.8 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 285.5 |
GaN (mp-804) | <1 1 0> | <0 1 0> | 150.4 |
GaN (mp-804) | <1 1 1> | <0 1 0> | 263.2 |
SiO2 (mp-6930) | <0 0 1> | <1 0 0> | 214.1 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 81.8 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 204.5 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 142.7 |
KCl (mp-23193) | <1 0 0> | <0 1 0> | 338.4 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 0> | 150.4 |
DyScO3 (mp-31120) | <0 1 0> | <1 1 -1> | 298.3 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 163.6 |
InAs (mp-20305) | <1 1 0> | <1 0 0> | 214.1 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 204.5 |
ZnSe (mp-1190) | <1 1 0> | <1 0 1> | 96.9 |
KTaO3 (mp-3614) | <1 0 0> | <1 1 -1> | 223.7 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 1> | 277.8 |
KTaO3 (mp-3614) | <1 1 1> | <0 1 0> | 300.8 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 122.7 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 286.3 |
CdS (mp-672) | <1 0 1> | <1 1 -1> | 223.7 |
CdS (mp-672) | <1 1 0> | <0 1 1> | 333.4 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 204.5 |
LiF (mp-1138) | <1 1 0> | <1 0 -1> | 193.2 |
LiF (mp-1138) | <1 1 1> | <0 1 0> | 300.8 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 122.7 |
AlN (mp-661) | <1 0 1> | <0 1 0> | 263.2 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 286.3 |
Te2W (mp-22693) | <0 1 1> | <1 0 0> | 285.5 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 204.5 |
CeO2 (mp-20194) | <1 0 0> | <0 1 1> | 333.4 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 327.2 |
YVO4 (mp-19133) | <1 1 1> | <1 0 -1> | 257.6 |
TePb (mp-19717) | <1 0 0> | <0 1 0> | 338.4 |
Ag (mp-124) | <1 1 0> | <1 0 1> | 96.9 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 1 0> | 225.6 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 245.4 |
BN (mp-984) | <0 0 1> | <0 1 0> | 188.0 |
BN (mp-984) | <1 0 0> | <1 0 -1> | 193.2 |
BN (mp-984) | <1 1 1> | <0 0 1> | 245.4 |
LiNbO3 (mp-3731) | <1 0 0> | <1 0 1> | 290.6 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 122.7 |
Bi2Se3 (mp-541837) | <1 0 1> | <0 1 0> | 263.2 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 122.7 |
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 |
---|---|---|---|
CoSiO4 (mp-633897) | 0.2293 | 0.213 | 3 |
V3CoO8 (mp-766784) | 0.3422 | 0.038 | 3 |
Be(PO3)2 (mp-27588) | 0.2793 | 0.000 | 3 |
PNO (mp-38975) | 0.3596 | 0.039 | 3 |
AlPO4 (mp-1019511) | 0.3483 | 0.025 | 3 |
CsBeAsO4 (mp-9113) | 0.4559 | 0.000 | 4 |
KAl(SiO3)2 (mp-554433) | 0.5324 | 0.004 | 4 |
KAlSi3O8 (mp-697670) | 0.5375 | 0.000 | 4 |
K2Al2Si3O10 (mp-1019744) | 0.4311 | 0.018 | 4 |
Rb2MgSi5O12 (mp-1080284) | 0.5440 | 0.017 | 4 |
SiO2 (mp-558374) | 0.2661 | 0.028 | 2 |
CeSe2 (mp-1080262) | 0.2604 | 0.511 | 2 |
CeSe2 (mp-1080291) | 0.2336 | 0.508 | 2 |
CeSe2 (mp-1080329) | 0.2738 | 0.507 | 2 |
SiO2 (mp-600068) | 0.2578 | 0.033 | 2 |
KBaAl3Si5O16 (mp-677121) | 0.6717 | 0.010 | 5 |
RbZnB(PO4)2 (mp-557658) | 0.6729 | 0.000 | 5 |
CsZnB(PO4)2 (mp-560244) | 0.5880 | 0.000 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesCr: 3.7 eV |
PseudopotentialsVASP PAW: Be_sv Cr_pv O |
Final Energy/Atom-6.8000 eV |
Corrected Energy-182.4878 eV
-182.4878 eV = -163.1992 eV (uncorrected energy) - 11.2366 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)