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-1.512 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.058 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. |
Density2.58 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCr5O12 + O2 |
Band Gap2.333 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 MauguinC2/c [15] |
Hall-C 2yc |
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] |
---|---|---|---|
AlN (mp-661) | <0 0 1> | <1 1 -1> | 212.1 |
AlN (mp-661) | <1 0 0> | <1 1 0> | 77.6 |
AlN (mp-661) | <1 0 1> | <1 1 0> | 232.9 |
AlN (mp-661) | <1 1 0> | <1 0 -1> | 270.6 |
AlN (mp-661) | <1 1 1> | <1 1 0> | 310.6 |
GaAs (mp-2534) | <1 0 0> | <0 1 0> | 222.9 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 232.9 |
GaN (mp-804) | <0 0 1> | <1 1 0> | 310.6 |
GaN (mp-804) | <1 0 1> | <1 1 -1> | 212.1 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 324.4 |
GaN (mp-804) | <1 1 1> | <1 1 -1> | 212.1 |
SiO2 (mp-6930) | <1 0 0> | <1 0 -1> | 270.6 |
SiO2 (mp-6930) | <1 0 1> | <0 1 0> | 278.7 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 162.2 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 115.3 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 162.2 |
DyScO3 (mp-31120) | <0 1 0> | <1 1 0> | 310.6 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 -1> | 270.6 |
DyScO3 (mp-31120) | <1 0 0> | <0 1 0> | 278.7 |
ZnSe (mp-1190) | <1 0 0> | <0 1 0> | 222.9 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 232.9 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 162.2 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 162.2 |
KTaO3 (mp-3614) | <1 1 1> | <1 1 0> | 310.6 |
CdS (mp-672) | <0 0 1> | <1 0 0> | 270.3 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 324.4 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 270.3 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 216.2 |
YVO4 (mp-19133) | <1 1 0> | <1 1 0> | 310.6 |
TePb (mp-19717) | <1 1 0> | <1 0 -1> | 180.4 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 230.6 |
Te2Mo (mp-602) | <1 0 0> | <1 1 1> | 165.5 |
Ag (mp-124) | <1 0 0> | <0 1 0> | 222.9 |
Ag (mp-124) | <1 1 0> | <1 0 0> | 216.2 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 1 0> | 222.9 |
GaSe (mp-1943) | <1 0 1> | <1 0 0> | 216.2 |
BN (mp-984) | <0 0 1> | <1 0 0> | 324.4 |
BN (mp-984) | <1 0 0> | <1 1 -1> | 212.1 |
BN (mp-984) | <1 1 0> | <1 1 0> | 310.6 |
BN (mp-984) | <1 1 1> | <0 1 0> | 167.2 |
LiNbO3 (mp-3731) | <0 0 1> | <0 1 0> | 278.7 |
LiNbO3 (mp-3731) | <1 1 1> | <1 0 0> | 270.3 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 0 0> | 270.3 |
MoS2 (mp-1434) | <0 0 1> | <1 1 0> | 310.6 |
Al (mp-134) | <1 0 0> | <1 0 0> | 162.2 |
Al (mp-134) | <1 1 0> | <1 0 0> | 162.2 |
Al (mp-134) | <1 1 1> | <1 1 0> | 310.6 |
LiGaO2 (mp-5854) | <1 0 1> | <0 1 0> | 222.9 |
CdTe (mp-406) | <1 1 0> | <1 0 -1> | 180.4 |
TeO2 (mp-2125) | <0 0 1> | <1 0 0> | 162.2 |
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 |
---|---|---|---|
PNCl2 (mp-648211) | 0.4756 | 0.010 | 3 |
V2SO8 (mp-770164) | 0.3384 | 0.068 | 3 |
Si2H2O3 (mp-24431) | 0.4489 | 0.023 | 3 |
Si2H6O (mp-27949) | 0.2728 | 0.050 | 3 |
Si3(Cl4O)2 (mp-30224) | 0.4922 | 0.008 | 3 |
BH4NF4 (mp-720391) | 0.5376 | 0.000 | 4 |
TcH4NO4 (mp-23925) | 0.4456 | 0.028 | 4 |
ReH4NO4 (mp-24128) | 0.4580 | 0.000 | 4 |
P2NCl5O (mp-559917) | 0.4737 | 0.016 | 4 |
BeP2(HO)4 (mp-695815) | 0.4204 | 0.026 | 4 |
V2O5 (mp-775847) | 0.5888 | 0.011 | 2 |
CrO3 (mp-779941) | 0.1830 | 0.075 | 2 |
V2O5 (mp-776344) | 0.4420 | 0.012 | 2 |
CrO3 (mp-715566) | 0.4667 | 0.054 | 2 |
CrO3 (mp-510421) | 0.3160 | 0.044 | 2 |
FeBN3O3F4 (mp-631397) | 0.5711 | 0.421 | 5 |
TlZnSClO4 (mp-23146) | 0.7324 | 0.000 | 5 |
PH4N(OF)2 (mp-706976) | 0.6846 | 0.000 | 5 |
PSN(Cl2O)2 (mp-557775) | 0.7070 | 0.125 | 5 |
Cr3H24C8(NO5)2 (mp-744862) | 0.6141 | 0.347 | 5 |
LiC2S2N(O2F3)2 (mp-557395) | 0.7085 | 0.216 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesCr: 3.7 eV |
PseudopotentialsVASP PAW: Cr_pv O |
Final Energy/Atom-6.6065 eV |
Corrected Energy-122.1834 eV
-122.1834 eV = -105.7039 eV (uncorrected energy) - 8.4275 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)