Final Magnetic Moment1.000 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-2.267 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.071 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 ToCrF5 |
Band Gap0.827 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> | <0 0 1> | 271.6 |
AlN (mp-661) | <1 0 0> | <0 1 0> | 237.7 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 138.8 |
AlN (mp-661) | <1 1 0> | <0 1 0> | 237.7 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 323.9 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 163.0 |
GaAs (mp-2534) | <1 1 0> | <0 1 0> | 178.3 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 231.3 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 54.3 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 271.6 |
GaN (mp-804) | <0 0 1> | <0 1 0> | 297.1 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 185.1 |
GaN (mp-804) | <1 0 1> | <1 0 1> | 169.9 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 326.0 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 323.9 |
SiO2 (mp-6930) | <0 0 1> | <0 1 0> | 237.7 |
SiO2 (mp-6930) | <1 0 0> | <1 1 0> | 225.9 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 323.9 |
SiO2 (mp-6930) | <1 1 1> | <1 0 0> | 277.6 |
KCl (mp-23193) | <1 0 0> | <1 0 -1> | 163.6 |
KCl (mp-23193) | <1 1 1> | <1 0 -1> | 272.6 |
DyScO3 (mp-31120) | <0 1 1> | <1 1 0> | 225.9 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 231.3 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 54.3 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 271.6 |
ZnSe (mp-1190) | <1 1 0> | <0 1 0> | 178.3 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 163.0 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 0> | 178.3 |
CdS (mp-672) | <0 0 1> | <0 1 0> | 297.1 |
CdS (mp-672) | <1 0 1> | <0 1 0> | 297.1 |
CdS (mp-672) | <1 1 0> | <1 1 0> | 150.6 |
CdS (mp-672) | <1 1 1> | <1 0 0> | 323.9 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 323.9 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 217.3 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 108.7 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 217.3 |
YVO4 (mp-19133) | <1 1 0> | <1 0 0> | 185.1 |
Te2Mo (mp-602) | <0 0 1> | <0 1 1> | 241.5 |
Te2Mo (mp-602) | <1 1 0> | <1 0 0> | 92.5 |
Ag (mp-124) | <1 0 0> | <0 1 1> | 241.5 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 217.3 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 271.6 |
BN (mp-984) | <0 0 1> | <1 0 0> | 231.3 |
BN (mp-984) | <1 0 0> | <1 0 0> | 231.3 |
BN (mp-984) | <1 0 1> | <0 1 0> | 59.4 |
BN (mp-984) | <1 1 0> | <0 0 1> | 271.6 |
BN (mp-984) | <1 1 1> | <0 1 0> | 178.3 |
MoS2 (mp-1434) | <1 1 1> | <1 1 0> | 225.9 |
Al (mp-134) | <1 0 0> | <0 0 1> | 163.0 |
Al (mp-134) | <1 1 0> | <1 0 1> | 254.8 |
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.
Once you have registered you can also "vote" for full calculation of this material's elastic properties.
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
W7(OF5)6 (mp-764257) | 0.3957 | 0.015 | 3 |
W5(O2F11)2 (mp-765429) | 0.3727 | 0.014 | 3 |
Sb3(BrF8)2 (mp-27318) | 0.4268 | 0.000 | 3 |
W7(OF5)6 (mp-765210) | 0.4251 | 0.015 | 3 |
BaAlF5 (mp-4376) | 0.4618 | 0.000 | 3 |
SbTe(IF2)3 (mp-554942) | 0.5995 | 0.043 | 4 |
Sb2SNF11 (mp-560450) | 0.4060 | 0.067 | 4 |
Te6Mo(OF5)6 (mp-556854) | 0.4621 | 0.014 | 4 |
ReTe5O6F25 (mp-649177) | 0.4832 | 0.026 | 4 |
KNiAs3F18 (mp-566733) | 0.5340 | 0.009 | 4 |
VF5 (mvc-14312) | 0.0707 | 0.065 | 2 |
TaF5 (mvc-15779) | 0.2111 | 0.078 | 2 |
SbF5 (mvc-14697) | 0.1865 | 0.004 | 2 |
MoF5 (mvc-14217) | 0.1806 | 0.051 | 2 |
WF5 (mvc-14167) | 0.2725 | 0.021 | 2 |
HgSb4C2(OF11)2 (mp-556903) | 0.4734 | 0.080 | 5 |
Sb4OsC6(O3F11)2 (mp-558754) | 0.5605 | 0.084 | 5 |
Sb2OsC4(OF3)4 (mp-559010) | 0.5832 | 0.057 | 5 |
Sb4RuC6(O3F11)2 (mp-555952) | 0.5587 | 0.092 | 5 |
FeSb4C6(O3F11)2 (mp-19590) | 0.5669 | 0.243 | 5 |
Sb4IrC5ClO5F22 (mp-555612) | 0.6486 | 0.108 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesCr: 3.7 eV |
PseudopotentialsVASP PAW: Cr_pv F |
Final Energy/Atom-4.7240 eV |
Corrected Energy-60.7134 eV
-60.7134 eV = -56.6874 eV (uncorrected energy) - 4.0260 eV (MP Advanced Correction)
|
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)