Final Magnetic Moment1.002 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-3.022 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.006 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. |
Density2.60 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToVF4 |
Band Gap2.314 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] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 0 1> | <1 0 0> | 313.1 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 170.8 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 178.1 |
LaAlO3 (mp-2920) | <0 0 1> | <1 0 0> | 256.2 |
LaAlO3 (mp-2920) | <1 0 0> | <1 0 0> | 142.3 |
LaAlO3 (mp-2920) | <1 1 0> | <1 0 0> | 256.2 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 85.4 |
AlN (mp-661) | <1 1 0> | <1 1 -1> | 268.5 |
AlN (mp-661) | <1 1 1> | <1 1 0> | 205.8 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 370.1 |
BaF2 (mp-1029) | <1 1 0> | <1 0 -1> | 320.9 |
GaN (mp-804) | <1 0 0> | <1 0 1> | 67.5 |
CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 85.4 |
SiO2 (mp-6930) | <1 0 1> | <1 1 -1> | 179.0 |
SiO2 (mp-6930) | <1 1 1> | <1 1 -1> | 268.5 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 142.3 |
GaN (mp-804) | <1 0 1> | <1 0 -1> | 192.5 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 28.5 |
GaN (mp-804) | <1 1 1> | <1 1 0> | 205.8 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 142.3 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 256.2 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 85.4 |
InAs (mp-20305) | <1 1 0> | <1 0 0> | 313.1 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 178.1 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 256.2 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 370.1 |
CdS (mp-672) | <0 0 1> | <1 0 0> | 227.7 |
CdS (mp-672) | <1 0 1> | <1 0 0> | 256.2 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 313.1 |
Te2W (mp-22693) | <0 0 1> | <0 1 0> | 249.6 |
Te2W (mp-22693) | <1 0 0> | <0 1 0> | 187.2 |
YVO4 (mp-19133) | <1 1 0> | <1 0 0> | 199.3 |
YVO4 (mp-19133) | <1 1 1> | <1 0 -1> | 256.7 |
KTaO3 (mp-3614) | <1 0 0> | <1 1 0> | 274.4 |
CdS (mp-672) | <1 0 0> | <0 1 0> | 249.6 |
CdS (mp-672) | <1 1 0> | <0 1 0> | 249.6 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 178.1 |
Te2Mo (mp-602) | <1 1 0> | <0 1 0> | 187.2 |
Ag (mp-124) | <1 1 0> | <1 0 0> | 227.7 |
LiF (mp-1138) | <1 0 0> | <0 1 0> | 249.6 |
Te2W (mp-22693) | <1 0 1> | <1 0 -1> | 192.5 |
YVO4 (mp-19133) | <0 0 1> | <1 0 1> | 270.0 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 178.1 |
GaSe (mp-1943) | <0 0 1> | <1 0 1> | 202.5 |
BN (mp-984) | <0 0 1> | <0 1 0> | 124.8 |
BN (mp-984) | <1 0 0> | <1 0 -1> | 192.5 |
TePb (mp-19717) | <1 1 0> | <1 0 0> | 256.2 |
LiNbO3 (mp-3731) | <0 0 1> | <1 0 0> | 142.3 |
LiNbO3 (mp-3731) | <1 0 0> | <0 0 1> | 296.9 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 0 0> | 227.7 |
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 |
---|---|---|---|
ZnCr2F12 (mvc-12792) | 0.4623 | 0.013 | 3 |
V3OF11 (mp-764113) | 0.4275 | 0.126 | 3 |
MnSb2F12 (mp-555052) | 0.4600 | 0.000 | 3 |
V3OF11 (mp-781011) | 0.4246 | 0.126 | 3 |
MnSb2F12 (mp-629044) | 0.4601 | 0.000 | 3 |
MgSb2H2F14 (mp-849311) | 0.6428 | 0.000 | 4 |
CuSb2(XeF8)2 (mp-606617) | 0.7070 | 0.000 | 4 |
Sb2SNF11 (mp-560450) | 0.6357 | 0.067 | 4 |
Te6Mo(OF5)6 (mp-556854) | 0.6218 | 0.014 | 4 |
KNiAs3F18 (mp-566733) | 0.6453 | 0.009 | 4 |
VF4 (mp-850937) | 0.3295 | 0.025 | 2 |
VF4 (mp-611846) | 0.4199 | 0.000 | 2 |
VF4 (mp-554799) | 0.4069 | 0.000 | 2 |
VF4 (mp-765215) | 0.3608 | 0.009 | 2 |
Mn2F7 (mp-765268) | 0.3884 | 0.342 | 2 |
HgSb4C2(OF11)2 (mp-556903) | 0.7346 | 0.080 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesV: 3.25 eV |
PseudopotentialsVASP PAW: V_pv F |
Final Energy/Atom-5.6383 eV |
Corrected Energy-59.7472 eV
-59.7472 eV = -56.3832 eV (uncorrected energy) - 3.3640 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)