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-2.821 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.007 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. |
Density2.56 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToVF5 |
Band Gap3.072 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 MauguinP212121 [19] |
HallP 2ac 2ab |
Point Group222 |
Crystal Systemorthorhombic |
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%)
Select an element to display a spectrum averaged over all sites of that element in the structure.
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Download spectra for every symmetrically equivalent absorption site in the structure.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <0 0 1> | <0 0 1> | 350.7 |
AlN (mp-661) | <1 0 0> | <0 1 1> | 143.6 |
AlN (mp-661) | <1 0 1> | <1 0 1> | 160.3 |
CeO2 (mp-20194) | <1 0 0> | <1 1 0> | 298.1 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 204.6 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 204.6 |
BaF2 (mp-1029) | <1 1 0> | <0 1 1> | 215.4 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 263.0 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 116.9 |
SiO2 (mp-6930) | <1 0 0> | <0 1 0> | 196.7 |
KCl (mp-23193) | <1 0 0> | <0 1 0> | 327.9 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 0> | 224.0 |
AlN (mp-661) | <1 1 0> | <0 1 0> | 196.7 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 204.6 |
GaAs (mp-2534) | <1 1 0> | <0 1 1> | 143.6 |
BaF2 (mp-1029) | <1 0 0> | <0 1 0> | 327.9 |
GaN (mp-804) | <1 0 1> | <1 1 1> | 207.2 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 350.7 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 87.7 |
SiO2 (mp-6930) | <1 0 1> | <0 1 1> | 71.8 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 1> | 160.3 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 224.0 |
InAs (mp-20305) | <1 1 0> | <0 1 1> | 215.4 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 263.0 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 204.6 |
ZnSe (mp-1190) | <1 1 0> | <0 1 1> | 143.6 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 224.0 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 116.9 |
KTaO3 (mp-3614) | <1 1 1> | <0 1 1> | 143.6 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 350.7 |
CdS (mp-672) | <1 0 0> | <0 1 0> | 262.3 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 263.0 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 204.6 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 116.9 |
LiF (mp-1138) | <1 1 1> | <0 1 1> | 143.6 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 224.0 |
Te2W (mp-22693) | <0 1 0> | <0 1 1> | 215.4 |
Te2W (mp-22693) | <1 0 0> | <0 1 0> | 196.7 |
Te2W (mp-22693) | <1 1 0> | <0 1 1> | 215.4 |
YVO4 (mp-19133) | <0 0 1> | <0 1 0> | 262.3 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 321.4 |
Te2Mo (mp-602) | <1 0 0> | <0 1 1> | 215.4 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 204.6 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 116.9 |
Ag (mp-124) | <1 1 1> | <1 0 1> | 240.5 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 116.9 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 116.9 |
GaSe (mp-1943) | <1 0 0> | <0 0 1> | 263.0 |
GaSe (mp-1943) | <1 1 0> | <1 0 0> | 224.0 |
BN (mp-984) | <0 0 1> | <0 1 0> | 65.6 |
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 |
---|---|---|---|
RuOF4 (mp-683982) | 0.3946 | 0.005 | 3 |
OsOF4 (mp-561449) | 0.4253 | 0.011 | 3 |
Ta2Hg2F11 (mp-581413) | 0.3674 | 0.000 | 3 |
OsOF4 (mp-558879) | 0.3506 | 0.013 | 3 |
Ta2AgF12 (mp-28375) | 0.3920 | 0.000 | 3 |
Cs2KMn3F12 (mp-619127) | 0.5707 | 0.150 | 4 |
Sb2SNF11 (mp-560450) | 0.3656 | 0.067 | 4 |
ReTe5O6F25 (mp-649177) | 0.5709 | 0.026 | 4 |
Ba2Mn2CuF14 (mvc-2207) | 0.5731 | 0.000 | 4 |
SbMoOF9 (mp-567264) | 0.5026 | 0.000 | 4 |
VF5 (mp-764959) | 0.3056 | 0.010 | 2 |
VF5 (mp-764952) | 0.3723 | 0.004 | 2 |
VF5 (mp-558797) | 0.3474 | 0.000 | 2 |
VF5 (mp-765273) | 0.3160 | 0.007 | 2 |
VF5 (mp-765218) | 0.3242 | 0.013 | 2 |
HgSb4C2(OF11)2 (mp-556903) | 0.4838 | 0.080 | 5 |
Sb4OsC6(O3F11)2 (mp-558754) | 0.6661 | 0.084 | 5 |
Sb2OsC4(OF3)4 (mp-559010) | 0.6335 | 0.057 | 5 |
Sb4RuC6(O3F11)2 (mp-555952) | 0.6659 | 0.092 | 5 |
FeSb4C6(O3F11)2 (mp-19590) | 0.6887 | 0.243 | 5 |
Sb4IrC5ClO5F22 (mp-555612) | 0.6815 | 0.108 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesV: 3.25 eV |
PseudopotentialsVASP PAW: V_pv F |
Final Energy/Atom-5.2382 eV |
Corrected Energy-132.4453 eV
-132.4453 eV = -125.7173 eV (uncorrected energy) - 6.7280 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)