Final Magnetic Moment0.233 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-2.599 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.065 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. |
Density2.90 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLiV2(PO4)3 |
Band Gap0.166 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) | <0 0 1> | <0 0 1> | 181.1 |
AlN (mp-661) | <0 0 1> | <1 -1 0> | 262.2 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 262.6 |
AlN (mp-661) | <1 1 0> | <1 -1 0> | 327.7 |
GaAs (mp-2534) | <1 1 0> | <0 1 1> | 236.0 |
BaF2 (mp-1029) | <1 1 0> | <1 0 -1> | 222.9 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 301.8 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 60.4 |
GaN (mp-804) | <0 0 1> | <1 0 -1> | 222.9 |
GaN (mp-804) | <1 1 0> | <1 0 -1> | 148.6 |
SiO2 (mp-6930) | <0 0 1> | <1 0 -1> | 222.9 |
SiO2 (mp-6930) | <1 1 0> | <1 0 -1> | 148.6 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 301.8 |
SiO2 (mp-6930) | <1 0 0> | <1 -1 0> | 327.7 |
KCl (mp-23193) | <1 1 0> | <1 0 -1> | 222.9 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 301.8 |
InAs (mp-20305) | <1 1 0> | <1 0 -1> | 222.9 |
KTaO3 (mp-3614) | <1 1 0> | <1 -1 -1> | 203.1 |
CdS (mp-672) | <1 0 0> | <1 0 -1> | 222.9 |
ZnSe (mp-1190) | <1 1 0> | <0 1 1> | 236.0 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 60.4 |
LiF (mp-1138) | <1 0 0> | <1 -1 -1> | 101.5 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 262.6 |
Te2W (mp-22693) | <0 1 1> | <1 0 -1> | 297.2 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 60.4 |
CdS (mp-672) | <1 0 1> | <1 0 -1> | 297.2 |
CdS (mp-672) | <1 1 0> | <0 0 1> | 301.8 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 181.1 |
YVO4 (mp-19133) | <1 1 1> | <1 -1 0> | 262.2 |
Ag (mp-124) | <1 1 0> | <1 -1 0> | 196.6 |
BN (mp-984) | <0 0 1> | <1 0 -1> | 222.9 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 241.4 |
BN (mp-984) | <1 0 1> | <1 0 -1> | 297.2 |
BN (mp-984) | <1 1 1> | <0 0 1> | 241.4 |
Al (mp-134) | <1 1 0> | <1 0 1> | 203.8 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 60.4 |
LiGaO2 (mp-5854) | <0 0 1> | <1 -1 0> | 327.7 |
LiGaO2 (mp-5854) | <0 1 0> | <0 0 1> | 301.8 |
LiGaO2 (mp-5854) | <0 1 1> | <1 -1 0> | 131.1 |
LiGaO2 (mp-5854) | <1 1 1> | <1 -1 0> | 327.7 |
LiGaO2 (mp-5854) | <1 0 1> | <1 0 -1> | 222.9 |
LiGaO2 (mp-5854) | <1 1 0> | <1 0 0> | 328.2 |
TeO2 (mp-2125) | <0 1 0> | <1 -1 -1> | 203.1 |
CdTe (mp-406) | <1 1 1> | <0 0 1> | 241.4 |
TiO2 (mp-2657) | <1 1 0> | <1 0 -1> | 297.2 |
C (mp-66) | <1 0 0> | <0 0 1> | 301.8 |
C (mp-66) | <1 1 0> | <1 -1 0> | 196.6 |
Fe3O4 (mp-19306) | <1 1 0> | <1 -1 -1> | 101.5 |
GdScO3 (mp-5690) | <0 0 1> | <1 0 -1> | 297.2 |
Mg (mp-153) | <1 1 0> | <1 -1 0> | 262.2 |
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 |
---|---|---|---|
Si2MoO6 (mvc-5126) | 0.4005 | 0.138 | 3 |
V2FeO6 (mp-773218) | 0.3971 | 0.020 | 3 |
V5FeO12 (mp-777454) | 0.3692 | 0.069 | 3 |
V5CoO12 (mp-761587) | 0.3867 | 0.174 | 3 |
MnV5O12 (mp-776190) | 0.3666 | 0.061 | 3 |
LiTi2(PO4)3 (mp-774579) | 0.1176 | 0.015 | 4 |
LiFe2(PO4)3 (mp-540117) | 0.2120 | 0.093 | 4 |
LiCo2(PO4)3 (mp-777028) | 0.2082 | 0.161 | 4 |
LiTi2(PO4)3 (mp-776502) | 0.1624 | 0.012 | 4 |
LiMo2(PO4)3 (mp-32066) | 0.2149 | 0.202 | 4 |
VO2 (mvc-6918) | 0.7497 | 0.095 | 2 |
MoO2 (mvc-6944) | 0.6830 | 0.281 | 2 |
Li2MnV(PO4)3 (mp-770179) | 0.3459 | 0.039 | 5 |
Li2MnV(PO4)3 (mp-770169) | 0.3403 | 0.026 | 5 |
LiMnV(PO4)3 (mp-770143) | 0.2971 | 0.104 | 5 |
LiMnV(PO4)3 (mp-770057) | 0.3559 | 0.130 | 5 |
LiMgCr3(SO4)6 (mp-694995) | 0.3482 | 0.319 | 5 |
NaLi3Ti2Fe2(PO4)6 (mp-744690) | 0.4972 | 0.193 | 6 |
NaLi5Ti3Cr3(PO4)9 (mp-744549) | 0.4610 | 0.059 | 6 |
LiMgCr3Se2(SO6)4 (mp-769552) | 0.4938 | 0.257 | 6 |
NaLi3Ti2Fe2(PO4)6 (mp-850140) | 0.3762 | 0.114 | 6 |
NaLi3Ti2Cr2(PO4)6 (mp-777190) | 0.4707 | 0.020 | 6 |
Ca2Al2FeSi4BHO16 (mp-540713) | 0.6929 | 0.068 | 7 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesV: 3.25 eV |
PseudopotentialsVASP PAW: Li_sv V_pv P O |
Final Energy/Atom-7.2599 eV |
Corrected Energy-284.9377 eV
-284.9377 eV = -261.3547 eV (uncorrected energy) - 16.8550 eV (MP Anion Correction) - 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)