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-2.791 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.037 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. |
Density2.46 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToVF5 |
Band Gap3.260 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 MauguinCc [9] |
HallC 2yc |
Point Groupm |
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> | 273.1 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 154.9 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 309.8 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 163.8 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 154.9 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 54.6 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 273.1 |
GaN (mp-804) | <1 0 0> | <1 0 1> | 183.7 |
GaN (mp-804) | <1 0 1> | <1 0 -1> | 267.2 |
GaN (mp-804) | <1 1 0> | <1 0 -1> | 320.6 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 154.9 |
SiO2 (mp-6930) | <1 1 1> | <0 1 0> | 316.1 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 154.9 |
KCl (mp-23193) | <1 1 0> | <1 0 1> | 275.6 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 154.9 |
InAs (mp-20305) | <1 1 0> | <1 0 -1> | 53.4 |
InAs (mp-20305) | <1 1 1> | <1 0 -1> | 267.2 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 -1> | 213.8 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 0> | 309.8 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 309.8 |
CdS (mp-672) | <1 0 1> | <1 0 0> | 258.1 |
LiF (mp-1138) | <1 1 0> | <1 0 -1> | 213.8 |
LiF (mp-1138) | <1 1 1> | <1 0 0> | 309.8 |
Te2W (mp-22693) | <0 0 1> | <1 0 -1> | 106.9 |
YVO4 (mp-19133) | <1 0 0> | <1 0 1> | 91.9 |
YVO4 (mp-19133) | <1 1 0> | <1 0 0> | 258.1 |
Te2Mo (mp-602) | <0 0 1> | <1 0 0> | 154.9 |
Ag (mp-124) | <1 1 0> | <1 0 -1> | 213.8 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 273.1 |
BN (mp-984) | <0 0 1> | <0 1 0> | 316.1 |
BN (mp-984) | <1 0 0> | <0 1 0> | 189.7 |
BN (mp-984) | <1 1 0> | <1 0 -1> | 267.2 |
BN (mp-984) | <1 1 1> | <1 0 -1> | 267.2 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 273.1 |
LiNbO3 (mp-3731) | <1 0 0> | <0 0 1> | 218.5 |
MoS2 (mp-1434) | <1 0 0> | <1 0 0> | 258.1 |
MoS2 (mp-1434) | <1 0 1> | <1 0 -1> | 267.2 |
Al (mp-134) | <1 1 0> | <1 0 -1> | 213.8 |
Al (mp-134) | <1 1 1> | <1 0 0> | 309.8 |
LiGaO2 (mp-5854) | <0 1 0> | <1 1 0> | 163.2 |
LiGaO2 (mp-5854) | <0 1 1> | <1 0 0> | 206.5 |
LiGaO2 (mp-5854) | <1 0 0> | <0 1 0> | 252.9 |
LiGaO2 (mp-5854) | <1 0 1> | <1 0 0> | 309.8 |
TeO2 (mp-2125) | <0 1 0> | <1 0 0> | 206.5 |
TeO2 (mp-2125) | <1 0 0> | <1 0 -1> | 213.8 |
TeO2 (mp-2125) | <1 0 1> | <0 1 0> | 316.1 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 163.8 |
SiC (mp-7631) | <1 0 0> | <1 0 1> | 91.9 |
SiC (mp-7631) | <1 0 1> | <1 1 -1> | 248.3 |
SiC (mp-7631) | <1 1 0> | <0 0 1> | 163.8 |
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.
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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
WSCl4 (mp-756473) | 0.3918 | 0.004 | 3 |
CrOF4 (mp-765205) | 0.2939 | 0.106 | 3 |
WOF4 (mp-765187) | 0.3185 | 0.060 | 3 |
CrOF4 (mp-765105) | 0.3601 | 0.104 | 3 |
RuOF4 (mp-581143) | 0.3757 | 0.000 | 3 |
KVOF4 (mp-566952) | 0.3609 | 0.000 | 4 |
VF5 (mp-765952) | 0.3708 | 0.034 | 2 |
IF5 (mp-23257) | 0.6092 | 0.000 | 2 |
VF5 (mp-766154) | 0.4295 | 0.031 | 2 |
BrF5 (mp-27987) | 0.3887 | 0.000 | 2 |
VF5 (mvc-3749) | 0.3253 | 0.032 | 2 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesV: 3.25 eV |
PseudopotentialsVASP PAW: V_pv F |
Final Energy/Atom-5.2078 eV |
Corrected Energy-65.8570 eV
-65.8570 eV = -62.4930 eV (uncorrected energy) - 3.3640 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)