Final Magnetic Moment1.011 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-2.802 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.126 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. |
Density3.04 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToVF4 + VOF3 |
Band Gap1.906 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 [4] |
HallP 2yb |
Point Group2 |
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 0> | 78.1 |
LaAlO3 (mp-2920) | <1 0 0> | <0 0 1> | 143.5 |
LaAlO3 (mp-2920) | <1 0 1> | <0 1 0> | 78.1 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 86.1 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 258.4 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 143.5 |
KCl (mp-23193) | <1 1 0> | <1 0 0> | 231.0 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 0> | 156.2 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 86.1 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 258.4 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 258.4 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 229.7 |
Te2W (mp-22693) | <1 1 0> | <1 0 0> | 231.0 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 258.4 |
BN (mp-984) | <1 0 0> | <1 0 1> | 173.8 |
BN (mp-984) | <1 0 1> | <0 0 1> | 344.5 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 143.5 |
LiNbO3 (mp-3731) | <1 0 0> | <0 0 1> | 229.7 |
LiNbO3 (mp-3731) | <1 0 1> | <0 0 1> | 315.8 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 229.7 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 86.1 |
Al (mp-134) | <1 0 0> | <0 0 1> | 258.4 |
LiGaO2 (mp-5854) | <1 0 1> | <0 0 1> | 229.7 |
TeO2 (mp-2125) | <0 1 1> | <0 0 1> | 143.5 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 201.0 |
SiC (mp-7631) | <1 1 1> | <0 1 1> | 83.2 |
LiTaO3 (mp-3666) | <0 0 1> | <0 0 1> | 143.5 |
TiO2 (mp-2657) | <1 1 1> | <0 1 0> | 312.5 |
GdScO3 (mp-5690) | <0 1 1> | <0 1 1> | 166.4 |
GdScO3 (mp-5690) | <1 1 0> | <0 0 1> | 258.4 |
Mg (mp-153) | <1 0 0> | <0 0 1> | 86.1 |
Mg (mp-153) | <1 1 0> | <0 0 1> | 28.7 |
KP(HO2)2 (mp-23959) | <0 1 0> | <0 0 1> | 229.7 |
KP(HO2)2 (mp-23959) | <1 0 0> | <0 0 1> | 114.8 |
GaP (mp-2490) | <1 1 0> | <0 0 1> | 86.1 |
TbScO3 (mp-31119) | <0 0 1> | <0 1 0> | 156.2 |
TbScO3 (mp-31119) | <0 1 0> | <0 0 1> | 86.1 |
TbScO3 (mp-31119) | <0 1 1> | <0 0 1> | 315.8 |
Ni (mp-23) | <1 1 0> | <1 0 0> | 154.0 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 86.1 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 172.3 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 229.7 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 258.4 |
AlN (mp-661) | <1 1 1> | <0 1 0> | 234.3 |
InSb (mp-20012) | <1 1 0> | <0 0 1> | 258.4 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 86.1 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 258.4 |
GaAs (mp-2534) | <1 1 1> | <0 1 0> | 234.3 |
BaTiO3 (mp-5986) | <0 0 1> | <0 0 1> | 258.4 |
BaTiO3 (mp-5986) | <1 0 0> | <0 0 1> | 287.1 |
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 |
---|---|---|---|
ZnCr2F12 (mvc-12792) | 0.3667 | 0.005 | 3 |
MgCr2F12 (mvc-12009) | 0.3543 | 0.007 | 3 |
MnSb2F12 (mp-555052) | 0.3622 | 0.000 | 3 |
V3OF11 (mp-781011) | 0.0184 | 0.126 | 3 |
MnSb2F12 (mp-629044) | 0.3606 | 0.000 | 3 |
MgSb2H2F14 (mp-849311) | 0.5783 | 0.000 | 4 |
Sb2SNF11 (mp-560450) | 0.5802 | 0.067 | 4 |
MgAs2(XeF8)2 (mp-556078) | 0.5911 | 0.000 | 4 |
Te6Mo(OF5)6 (mp-556854) | 0.4466 | 0.014 | 4 |
ReTe5O6F25 (mp-649177) | 0.5866 | 0.026 | 4 |
MnF4 (mp-705480) | 0.3695 | 0.192 | 2 |
VF4 (mp-611846) | 0.2460 | 0.000 | 2 |
VF4 (mp-554799) | 0.2394 | 0.000 | 2 |
CrF4 (mp-704123) | 0.3481 | 0.000 | 2 |
Mn2F7 (mp-765268) | 0.3951 | 0.342 | 2 |
HgSb4C2(OF11)2 (mp-556903) | 0.6551 | 0.080 | 5 |
Sb4OsC6(O3F11)2 (mp-558754) | 0.6764 | 0.084 | 5 |
Sb2OsC4(OF3)4 (mp-559010) | 0.6644 | 0.057 | 5 |
Sb4RuC6(O3F11)2 (mp-555952) | 0.6755 | 0.092 | 5 |
FeSb4C6(O3F11)2 (mp-19590) | 0.6781 | 0.243 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesV: 3.25 eV |
PseudopotentialsVASP PAW: V_pv O F |
Final Energy/Atom-5.6075 eV |
Corrected Energy-179.7213 eV
-179.7213 eV = -168.2247 eV (uncorrected energy) - 10.0920 eV (MP Advanced Correction) - 1.4046 eV (MP Anion 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)