Final Magnetic Moment0.019 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-2.232 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.213 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. |
Density3.12 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToV4Cr2O13 + CrPO4 + Li3V2P4(HO8)2 + Li2VCrP2(HO5)2 + H2O |
Band Gap1.321 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%)
Select an element to display a spectrum averaged over all sites of that element in the structure.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <1 -1 -1> | 247.3 |
AlN (mp-661) | <0 0 1> | <1 0 -1> | 220.3 |
AlN (mp-661) | <1 1 1> | <1 -1 0> | 225.5 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 258.3 |
GaN (mp-804) | <1 1 0> | <0 1 0> | 313.5 |
SiO2 (mp-6930) | <1 0 1> | <1 1 0> | 102.5 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 292.6 |
KCl (mp-23193) | <1 1 0> | <1 1 -1> | 291.6 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 221.4 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 295.2 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 332.1 |
CdS (mp-672) | <0 0 1> | <1 0 0> | 292.6 |
LiF (mp-1138) | <1 0 0> | <1 0 1> | 268.9 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 332.1 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 184.5 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 258.3 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 219.4 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 332.1 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 258.3 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 295.2 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 332.1 |
BaF2 (mp-1029) | <1 0 0> | <0 1 -1> | 273.3 |
BaF2 (mp-1029) | <1 1 0> | <1 1 -1> | 291.6 |
GaN (mp-804) | <1 0 1> | <1 -1 1> | 170.0 |
SiO2 (mp-6930) | <0 0 1> | <0 1 0> | 261.3 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 219.4 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 147.6 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 258.3 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 -1> | 220.3 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 332.1 |
DyScO3 (mp-31120) | <1 1 1> | <1 1 -1> | 291.6 |
InAs (mp-20305) | <1 0 0> | <0 1 -1> | 273.3 |
InAs (mp-20305) | <1 1 0> | <0 1 1> | 216.2 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 0> | 261.3 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 295.2 |
CdS (mp-672) | <1 0 1> | <1 0 0> | 292.6 |
CdS (mp-672) | <1 1 0> | <1 0 -1> | 146.8 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 258.3 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 219.4 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 221.4 |
YVO4 (mp-19133) | <1 1 0> | <1 0 1> | 268.9 |
TePb (mp-19717) | <1 1 0> | <1 1 -1> | 291.6 |
Te2Mo (mp-602) | <0 0 1> | <1 -1 -1> | 164.8 |
Te2Mo (mp-602) | <1 0 1> | <1 -1 -1> | 164.8 |
Ag (mp-124) | <1 0 0> | <0 1 1> | 288.3 |
Ag (mp-124) | <1 1 0> | <1 0 1> | 268.9 |
Ag (mp-124) | <1 1 1> | <1 -1 0> | 150.3 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 0 0> | 292.6 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 258.3 |
BN (mp-984) | <0 0 1> | <1 0 0> | 219.4 |
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) | 0.6182 | 0.018 | 3 |
Cr5(PO4)4 (mp-540446) | 0.6195 | 0.007 | 3 |
Na2W2O7 (mp-25800) | 0.5839 | 0.021 | 3 |
Cr5(PO4)4 (mp-775246) | 0.6316 | 0.007 | 3 |
Mn4(PO4)3 (mp-32010) | 0.6157 | 0.142 | 3 |
Li2Fe(PO4)2 (mp-697816) | 0.5063 | 0.181 | 4 |
Li2Mn2(SO4)3 (mp-770262) | 0.4794 | 0.013 | 4 |
Li2Cr(PO4)2 (mp-540343) | 0.5119 | 0.099 | 4 |
Li2V2(SO4)3 (mp-566770) | 0.4912 | 0.127 | 4 |
Li2Mo(PO4)2 (mp-540435) | 0.5123 | 0.069 | 4 |
Cr5O12 (mp-19575) | 0.7376 | 0.142 | 2 |
LiVPHO5 (mp-767213) | 0.5054 | 0.000 | 5 |
LiFePHO5 (mp-771864) | 0.5458 | 0.295 | 5 |
Li7Cr3Co(PO4)6 (mp-780115) | 0.5322 | 0.105 | 5 |
Li7Fe3Ni(PO4)6 (mp-775193) | 0.5195 | 0.039 | 5 |
LiFePHO5 (mp-705884) | 0.5156 | 0.087 | 5 |
LiVCrP2(HO5)2 (mp-765311) | 0.1124 | 0.013 | 6 |
LiVFeP2(HO5)2 (mp-765111) | 0.0850 | 0.237 | 6 |
LiVCrP2(HO5)2 (mp-765109) | 0.0890 | 0.252 | 6 |
LiVCrP2(HO5)2 (mp-765072) | 0.0865 | 0.014 | 6 |
LiVFeP2(HO5)2 (mp-765068) | 0.1077 | 0.174 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesV: 3.25 eVCr: 3.7 eV |
PseudopotentialsVASP PAW: Li_sv V_pv Cr_pv P H O |
Final Energy/Atom-6.7446 eV |
Corrected Energy-250.7507 eV
-250.7507 eV = -229.3149 eV (uncorrected energy) - 14.0458 eV (MP Anion Correction) - 7.3900 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)