Final Magnetic Moment9.058 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-2.091 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.013 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. |
Density4.01 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToV2Ni3O8 + LiVO3 + Li3VO4 + O2 |
Band Gap0.000 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 [2] |
Hall-P 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] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 0 0> | <1 1 0> | 216.1 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 172.1 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 275.3 |
AlN (mp-661) | <1 1 0> | <0 1 0> | 297.1 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 225.4 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 275.3 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 34.4 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 240.9 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 172.1 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 309.7 |
BaF2 (mp-1029) | <1 1 1> | <0 1 1> | 265.6 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 275.3 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 172.1 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 300.5 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 172.1 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 309.7 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 137.6 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 172.1 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 309.7 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 309.7 |
InAs (mp-20305) | <1 1 1> | <0 1 1> | 265.6 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 34.4 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 240.9 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 172.1 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 275.3 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 68.8 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 172.1 |
CdS (mp-672) | <0 0 1> | <1 1 1> | 123.1 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 206.5 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 275.3 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 34.4 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 172.1 |
LiF (mp-1138) | <1 1 1> | <0 1 1> | 88.5 |
Te2W (mp-22693) | <0 0 1> | <1 1 1> | 246.2 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 275.3 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 172.1 |
Te2Mo (mp-602) | <1 0 1> | <0 1 1> | 265.6 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 34.4 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 172.1 |
Ag (mp-124) | <1 1 1> | <0 1 1> | 88.5 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 309.7 |
BN (mp-984) | <0 0 1> | <0 1 0> | 222.8 |
BN (mp-984) | <1 0 0> | <0 0 1> | 309.7 |
BN (mp-984) | <1 0 1> | <0 0 1> | 309.7 |
BN (mp-984) | <1 1 0> | <0 1 1> | 265.6 |
BN (mp-984) | <1 1 1> | <1 0 1> | 268.2 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 240.9 |
Bi2Se3 (mp-541837) | <1 0 0> | <0 0 1> | 240.9 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 275.3 |
Al (mp-134) | <1 0 0> | <0 0 1> | 275.3 |
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 |
---|---|---|---|
Ti2AlO4 (mvc-10896) | 0.1816 | 0.064 | 3 |
LiAg2F4 (mp-753385) | 0.1740 | 0.083 | 3 |
AlV2O4 (mvc-11436) | 0.1795 | 0.058 | 3 |
Fe2GeO4 (mp-24969) | 0.1757 | 0.000 | 3 |
Mn2AlO4 (mvc-11666) | 0.1462 | 0.117 | 3 |
LiVNiO4 (mp-771631) | 0.1363 | 0.001 | 4 |
LiMnVO4 (mp-861571) | 0.1611 | 0.024 | 4 |
LiCrSiO4 (mp-763701) | 0.2057 | 0.059 | 4 |
LiVFeO4 (mp-773535) | 0.1673 | 0.016 | 4 |
LiVCoO4 (mp-768046) | 0.1269 | 0.000 | 4 |
Fe3O4 (mp-567124) | 0.3252 | 0.017 | 2 |
Fe3O4 (mp-650112) | 0.3224 | 0.060 | 2 |
Fe3O4 (mp-715558) | 0.3031 | 0.785 | 2 |
Fe3O4 (mp-716052) | 0.3005 | 0.781 | 2 |
Fe3O4 (mp-715811) | 0.3021 | 0.037 | 2 |
Li4Cr3Ni3(TeO8)2 (mp-761407) | 0.3898 | 0.179 | 5 |
Li4Fe3Ni3(TeO8)2 (mp-773382) | 0.3782 | 0.197 | 5 |
Li4Cr3Fe3(SbO8)2 (mp-771925) | 0.4073 | 0.871 | 5 |
Li4Fe3Co3(TeO8)2 (mp-849468) | 0.4079 | 0.067 | 5 |
Li4Nb3V3(SnO8)2 (mp-767976) | 0.3958 | 0.129 | 5 |
Li3MnFeCo(PO4)3 (mp-764931) | 0.4996 | 0.017 | 6 |
Li3MnFeCo(PO4)3 (mp-764809) | 0.4891 | 0.014 | 6 |
Li3MnFeCo(PO4)3 (mp-764869) | 0.4965 | 0.032 | 6 |
Li3MnFeCo(PO4)3 (mp-764707) | 0.5037 | 0.035 | 6 |
Li3MnFeCo(PO4)3 (mp-764969) | 0.4951 | 0.057 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesV: 3.25 eVNi: 6.2 eV |
PseudopotentialsVASP PAW: Li_sv V_pv Ni_pv O |
Final Energy/Atom-6.3228 eV |
Corrected Energy-303.3247 eV
-303.3247 eV = -265.5578 eV (uncorrected energy) - 20.9120 eV (MP Advanced Correction) - 16.8550 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)