Final Magnetic Moment35.079 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFiM |
Formation Energy / Atom-2.145 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.064 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. |
Density3.33 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToV4Fe2O13 + Li3VO4 + Fe2O3 + O2 |
Band Gap0.024 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 MauguinP1 [1] |
HallP 1 |
Point Group1 |
Crystal Systemtriclinic |
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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
BaF2 (mp-1029) | <1 1 1> | <0 1 0> | 268.1 |
GaN (mp-804) | <1 0 0> | <0 1 0> | 268.1 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 261.7 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 314.0 |
InAs (mp-20305) | <1 1 0> | <0 1 0> | 268.1 |
ZnSe (mp-1190) | <1 0 0> | <1 1 0> | 199.0 |
LiF (mp-1138) | <1 0 0> | <1 1 0> | 199.0 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 261.7 |
Te2W (mp-22693) | <0 1 0> | <0 1 0> | 268.1 |
YVO4 (mp-19133) | <1 1 0> | <0 0 1> | 261.7 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 209.3 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 157.0 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 314.0 |
GaAs (mp-2534) | <1 0 0> | <1 1 0> | 199.0 |
GaN (mp-804) | <1 0 1> | <0 1 0> | 268.1 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 261.7 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 261.7 |
Te2Mo (mp-602) | <1 0 0> | <0 1 0> | 268.1 |
Ag (mp-124) | <1 1 1> | <1 0 0> | 178.1 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 209.3 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 261.7 |
GaSe (mp-1943) | <1 0 0> | <1 1 0> | 199.0 |
GaSe (mp-1943) | <1 0 1> | <0 0 1> | 209.3 |
BN (mp-984) | <0 0 1> | <0 0 1> | 261.7 |
BN (mp-984) | <1 0 0> | <0 0 1> | 157.0 |
BN (mp-984) | <1 0 1> | <0 0 1> | 261.7 |
BN (mp-984) | <1 1 0> | <0 1 0> | 268.1 |
BN (mp-984) | <1 1 1> | <0 1 0> | 268.1 |
InAs (mp-20305) | <1 1 1> | <0 1 0> | 268.1 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 209.3 |
LiF (mp-1138) | <1 1 1> | <0 1 1> | 206.7 |
LiNbO3 (mp-3731) | <1 1 1> | <0 1 0> | 268.1 |
Al (mp-134) | <1 0 0> | <0 0 1> | 209.3 |
LiGaO2 (mp-5854) | <0 0 1> | <0 0 1> | 314.0 |
LiTaO3 (mp-3666) | <1 0 0> | <0 0 1> | 209.3 |
LiGaO2 (mp-5854) | <0 1 0> | <0 0 1> | 261.7 |
LiGaO2 (mp-5854) | <0 1 1> | <0 1 0> | 89.4 |
CdTe (mp-406) | <1 0 0> | <0 0 1> | 209.3 |
TiO2 (mp-2657) | <0 0 1> | <0 0 1> | 104.7 |
TiO2 (mp-2657) | <1 0 0> | <0 0 1> | 261.7 |
C (mp-66) | <1 1 0> | <0 1 0> | 89.4 |
GdScO3 (mp-5690) | <1 1 0> | <0 0 1> | 261.7 |
Mg (mp-153) | <1 0 0> | <0 0 1> | 261.7 |
Mg (mp-153) | <1 0 1> | <0 1 0> | 268.1 |
TeO2 (mp-2125) | <0 0 1> | <0 0 1> | 261.7 |
Ni (mp-23) | <1 0 0> | <0 0 1> | 209.3 |
C (mp-66) | <1 1 1> | <0 1 0> | 89.4 |
InSb (mp-20012) | <1 0 0> | <0 0 1> | 209.3 |
PbSe (mp-2201) | <1 1 1> | <0 1 0> | 268.1 |
Mg (mp-153) | <1 1 0> | <0 0 1> | 261.7 |
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 |
---|---|---|---|
Li9V19O48 (mp-777033) | 0.1836 | 0.102 | 3 |
Li9Cr19O48 (mp-851274) | 0.1875 | 0.074 | 3 |
LiGaCl3 (mp-29344) | 0.5144 | 0.000 | 3 |
MnVO4 (mp-771856) | 0.4900 | 0.078 | 3 |
Li9Cr19O48 (mp-853223) | 0.2204 | 0.063 | 3 |
Li9V12Cr7O48 (mp-772575) | 0.1669 | 0.062 | 4 |
Li9V12Cr7O48 (mp-772560) | 0.1334 | 0.063 | 4 |
Li2Mg2(WO4)3 (mp-776850) | 0.2331 | 0.059 | 4 |
Li9V12Fe7O48 (mp-770674) | 0.1493 | 0.064 | 4 |
Li9Mn7V12O48 (mp-851270) | 0.2116 | 0.059 | 4 |
VO2 (mp-777469) | 0.6575 | 0.038 | 2 |
VO2 (mvc-6918) | 0.6455 | 0.095 | 2 |
MoO2 (mvc-6944) | 0.6616 | 0.387 | 2 |
Fe5O8 (mp-543082) | 0.6861 | 0.163 | 2 |
Ga2O3 (mp-886) | 0.6910 | 0.000 | 2 |
LiFeSO4F (mp-943492) | 0.4663 | 0.007 | 5 |
LiMnSO4F (mp-942702) | 0.4809 | 0.012 | 5 |
LiCoSO4F (mp-942701) | 0.4551 | 0.006 | 5 |
LiNiSO4F (mp-942700) | 0.4247 | 0.001 | 5 |
LiAlPO4F (mp-41795) | 0.5131 | 0.009 | 5 |
Li2Mg2MnFe(PO4)4 (mp-849669) | 0.7474 | 0.008 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesV: 3.25 eVFe: 5.3 eV |
PseudopotentialsVASP PAW: Li_sv V_pv Fe_pv O |
Final Energy/Atom-6.7490 eV |
Corrected Energy-585.9517 eV
-585.9517 eV = -512.9268 eV (uncorrected energy) - 39.3150 eV (MP Advanced Correction) - 33.7099 eV (MP Anion 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)