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-2.138 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.240 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. |
Density3.11 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToV4Fe2O13 + FePO4 + Li3V2P4(HO8)2 + Fe4P3(HO5)3 + H2O |
Band Gap1.532 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 1 0> | 274.2 |
AlN (mp-661) | <0 0 1> | <0 1 -1> | 110.0 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 184.8 |
AlN (mp-661) | <1 0 1> | <1 -1 1> | 246.6 |
AlN (mp-661) | <1 1 0> | <1 0 1> | 274.6 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 147.8 |
CeO2 (mp-20194) | <1 0 0> | <0 1 0> | 329.1 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 258.7 |
GaN (mp-804) | <1 0 0> | <0 1 -1> | 164.9 |
GaN (mp-804) | <1 0 1> | <0 1 0> | 329.1 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 147.8 |
GaN (mp-804) | <1 1 1> | <1 -1 1> | 246.6 |
SiO2 (mp-6930) | <1 0 0> | <1 0 1> | 274.6 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 0> | 219.4 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 295.6 |
DyScO3 (mp-31120) | <1 0 1> | <1 -1 -1> | 163.0 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 258.7 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 0> | 274.2 |
KTaO3 (mp-3614) | <1 1 1> | <1 -1 0> | 219.1 |
CdS (mp-672) | <0 0 1> | <1 -1 1> | 246.6 |
CdS (mp-672) | <1 0 0> | <1 1 -1> | 204.9 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 332.6 |
CdS (mp-672) | <1 1 1> | <1 -1 -1> | 163.0 |
LiF (mp-1138) | <1 1 0> | <0 1 0> | 274.2 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 258.7 |
Te2W (mp-22693) | <0 1 1> | <1 -1 1> | 246.6 |
Te2W (mp-22693) | <1 1 1> | <1 0 -1> | 223.7 |
YVO4 (mp-19133) | <1 0 0> | <1 0 -1> | 223.7 |
YVO4 (mp-19133) | <1 0 1> | <0 1 0> | 219.4 |
YVO4 (mp-19133) | <1 1 0> | <1 1 -1> | 204.9 |
YVO4 (mp-19133) | <1 1 1> | <1 1 1> | 253.1 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 258.7 |
Te2Mo (mp-602) | <1 0 1> | <1 0 -1> | 223.7 |
Ag (mp-124) | <1 0 0> | <1 0 1> | 274.6 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 258.7 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 -1 0> | 219.1 |
BN (mp-984) | <1 0 0> | <1 -1 0> | 292.2 |
MoS2 (mp-1434) | <0 0 1> | <1 -1 1> | 246.6 |
Al (mp-134) | <1 1 0> | <0 1 0> | 274.2 |
LiGaO2 (mp-5854) | <0 1 0> | <0 1 -1> | 274.9 |
LiGaO2 (mp-5854) | <0 1 1> | <0 0 1> | 332.6 |
SiC (mp-7631) | <1 0 1> | <0 0 1> | 332.6 |
LiTaO3 (mp-3666) | <0 0 1> | <0 0 1> | 258.7 |
LiTaO3 (mp-3666) | <1 0 0> | <0 0 1> | 73.9 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 295.6 |
MgO (mp-1265) | <1 1 0> | <0 0 1> | 184.8 |
TiO2 (mp-2657) | <1 1 0> | <0 0 1> | 258.7 |
Mg (mp-153) | <1 1 0> | <0 0 1> | 147.8 |
PbS (mp-21276) | <1 1 0> | <0 0 1> | 258.7 |
PbS (mp-21276) | <1 1 1> | <1 -1 1> | 246.6 |
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 |
---|---|---|---|
Mn2PO5 (mp-770540) | 0.6355 | 0.018 | 3 |
V2CoO6 (mp-622217) | 0.6270 | 0.021 | 3 |
Cr5(PO4)4 (mp-540446) | 0.6223 | 0.007 | 3 |
Na2W2O7 (mp-25800) | 0.6190 | 0.021 | 3 |
Cr5(PO4)4 (mp-775246) | 0.6320 | 0.007 | 3 |
Li2Fe(PO4)2 (mp-697816) | 0.5030 | 0.181 | 4 |
Li2Mn2(SO4)3 (mp-770262) | 0.5166 | 0.013 | 4 |
LiPWO5 (mp-763520) | 0.5267 | 0.035 | 4 |
LiNi(SO4)2 (mp-775498) | 0.5198 | 0.042 | 4 |
Li2V2(SO4)3 (mp-566770) | 0.5089 | 0.127 | 4 |
Cr5O12 (mp-19575) | 0.7321 | 0.142 | 2 |
LiVPHO5 (mp-767213) | 0.5334 | 0.000 | 5 |
Li7CrFe3(PO4)6 (mp-765435) | 0.5257 | 0.724 | 5 |
Li7Cr3Co(PO4)6 (mp-780115) | 0.4997 | 0.105 | 5 |
Li7Cr3Fe(PO4)6 (mp-780107) | 0.5270 | 1.539 | 5 |
Li7Fe3Ni(PO4)6 (mp-775193) | 0.4970 | 0.039 | 5 |
LiVFeP2(HO5)2 (mp-765317) | 0.1494 | 0.154 | 6 |
LiVCrP2(HO5)2 (mp-765078) | 0.0962 | 0.124 | 6 |
LiVCrP2(HO5)2 (mp-765067) | 0.1404 | 0.213 | 6 |
LiVFeP2(HO5)2 (mp-765075) | 0.1431 | 0.240 | 6 |
LiVFeP2(HO5)2 (mp-765071) | 0.1088 | 0.022 | 6 |
Ca2Al2FeSi4BHO16 (mp-540713) | 0.7413 | 0.068 | 7 |
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 P H O |
Final Energy/Atom-6.5382 eV |
Corrected Energy-245.1745 eV
-245.1745 eV = -222.2987 eV (uncorrected energy) - 14.0458 eV (MP Anion Correction) - 8.8300 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)