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-2.818 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.010 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. |
Density2.44 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToVF5 |
Band Gap3.197 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 MauguinCmce [64] |
Hall-C 2bc 2 |
Point Groupmmm |
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] |
---|---|---|---|
CeO2 (mp-20194) | <1 1 0> | <0 1 0> | 88.2 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 212.3 |
GaAs (mp-2534) | <1 0 0> | <0 1 0> | 264.6 |
KCl (mp-23193) | <1 1 0> | <0 1 0> | 176.4 |
DyScO3 (mp-31120) | <0 1 0> | <0 1 0> | 88.2 |
LiF (mp-1138) | <1 0 0> | <0 1 0> | 264.6 |
LiF (mp-1138) | <1 1 0> | <0 1 0> | 264.6 |
TePb (mp-19717) | <1 1 0> | <0 1 0> | 176.4 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 212.3 |
Te2Mo (mp-602) | <1 1 0> | <0 0 1> | 283.1 |
Ag (mp-124) | <1 1 0> | <0 1 0> | 264.6 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 283.1 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 283.1 |
GaSe (mp-1943) | <1 0 0> | <1 0 0> | 202.1 |
DyScO3 (mp-31120) | <1 0 0> | <0 1 0> | 88.2 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 283.1 |
ZnSe (mp-1190) | <1 0 0> | <0 1 0> | 264.6 |
CdS (mp-672) | <1 0 1> | <0 1 1> | 226.2 |
Al (mp-134) | <1 0 0> | <1 0 1> | 246.8 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 283.1 |
TeO2 (mp-2125) | <0 1 0> | <1 1 0> | 134.2 |
TeO2 (mp-2125) | <1 1 0> | <0 0 1> | 283.1 |
Te2Mo (mp-602) | <1 0 0> | <0 0 1> | 283.1 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 283.1 |
LiTaO3 (mp-3666) | <1 1 0> | <1 0 1> | 123.4 |
MgO (mp-1265) | <1 1 1> | <0 0 1> | 283.1 |
BN (mp-984) | <0 0 1> | <1 0 0> | 202.1 |
BN (mp-984) | <1 0 0> | <0 1 0> | 176.4 |
LiNbO3 (mp-3731) | <1 0 0> | <0 1 1> | 226.2 |
TiO2 (mp-2657) | <1 0 0> | <1 0 1> | 123.4 |
C (mp-66) | <1 1 1> | <0 0 1> | 283.1 |
GdScO3 (mp-5690) | <0 1 0> | <0 1 0> | 88.2 |
GdScO3 (mp-5690) | <1 0 0> | <0 1 1> | 226.2 |
TeO2 (mp-2125) | <0 0 1> | <0 1 0> | 264.6 |
Mg (mp-153) | <1 0 1> | <0 0 1> | 283.1 |
LiTaO3 (mp-3666) | <1 0 1> | <0 1 1> | 226.2 |
GaP (mp-2490) | <1 1 0> | <0 1 0> | 88.2 |
GaP (mp-2490) | <1 1 1> | <0 0 1> | 212.3 |
PbSe (mp-2201) | <1 1 0> | <0 0 1> | 283.1 |
TbScO3 (mp-31119) | <0 1 0> | <0 1 0> | 88.2 |
TbScO3 (mp-31119) | <1 0 0> | <0 1 0> | 88.2 |
Ni (mp-23) | <1 1 1> | <0 0 1> | 283.1 |
NdGaO3 (mp-3196) | <0 1 0> | <0 1 0> | 88.2 |
NdGaO3 (mp-3196) | <1 0 0> | <0 1 0> | 88.2 |
Au (mp-81) | <1 1 0> | <0 1 0> | 264.6 |
WS2 (mp-224) | <1 0 1> | <0 1 1> | 226.2 |
Si (mp-149) | <1 1 0> | <0 1 0> | 88.2 |
Si (mp-149) | <1 1 1> | <0 0 1> | 212.3 |
C (mp-48) | <1 0 0> | <0 1 0> | 176.4 |
C (mp-48) | <1 1 0> | <0 1 0> | 264.6 |
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 |
---|---|---|---|
VOF3 (mp-764285) | 0.5924 | 0.096 | 3 |
NbTeCl9 (mp-669348) | 0.5897 | 0.003 | 3 |
TaTeCl9 (mp-669345) | 0.5998 | 0.000 | 3 |
Ba2V2F11 (mvc-10001) | 0.5758 | 0.074 | 3 |
Ba2Mo2F11 (mvc-10034) | 0.6224 | 0.087 | 3 |
Te3WICl6 (mp-617352) | 0.6062 | 0.032 | 4 |
SnSe2(Cl4O)2 (mp-560193) | 0.6404 | 0.000 | 4 |
Te3As2(SF4)3 (mp-662789) | 0.6351 | 0.087 | 4 |
BaCaMnF7 (mvc-10628) | 0.6406 | 0.171 | 4 |
AsS3(ClF2)3 (mp-23112) | 0.6560 | 0.044 | 4 |
VF5 (mp-765949) | 0.4247 | 0.014 | 2 |
NbCl5 (mp-23307) | 0.5565 | 0.000 | 2 |
NbCl5 (mp-568483) | 0.5689 | 0.001 | 2 |
TaCl5 (mp-29831) | 0.5703 | 0.000 | 2 |
VF5 (mp-765783) | 0.3584 | 0.009 | 2 |
Te4As2S(OF6)2 (mp-561487) | 0.7247 | 0.116 | 5 |
Te4As2S(OF6)2 (mp-557791) | 0.6607 | 0.111 | 5 |
As2Se2S(NF6)2 (mp-541335) | 0.7345 | 0.083 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesV: 3.25 eV |
PseudopotentialsVASP PAW: V_pv F |
Final Energy/Atom-5.2353 eV |
Corrected Energy-132.3754 eV
-132.3754 eV = -125.6474 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)