Final Magnetic Moment4.000 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFerri |
Formation Energy / Atom-2.420 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.003 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. |
Density3.63 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLiNiPO4 + LiFePO4 |
Band Gap3.024 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 MauguinP21/m [11] |
Hall-P 2yb |
Point Group2/m |
Crystal Systemmonoclinic |
sign indicates spin ↑ ↓
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 1> | 224.8 |
AlN (mp-661) | <0 0 1> | <0 1 0> | 193.9 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 113.7 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 255.9 |
AlN (mp-661) | <1 1 0> | <0 1 0> | 193.9 |
AlN (mp-661) | <1 1 1> | <1 0 1> | 203.8 |
CeO2 (mp-20194) | <1 0 0> | <1 1 0> | 234.8 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 255.9 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 369.7 |
GaAs (mp-2534) | <1 1 0> | <0 1 1> | 337.2 |
GaN (mp-804) | <0 0 1> | <1 1 1> | 250.4 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 184.4 |
GaN (mp-804) | <1 0 1> | <1 0 1> | 135.9 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 234.8 |
GaN (mp-804) | <1 1 1> | <0 1 1> | 337.2 |
SiO2 (mp-6930) | <1 0 0> | <0 1 0> | 193.9 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 142.2 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 199.1 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 199.1 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 113.7 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 255.9 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 369.7 |
ZnSe (mp-1190) | <1 1 0> | <0 1 1> | 337.2 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 245.8 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 142.2 |
CdS (mp-672) | <1 0 1> | <0 1 1> | 281.0 |
CdS (mp-672) | <1 1 0> | <1 1 1> | 250.4 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 245.8 |
LiF (mp-1138) | <1 1 1> | <1 1 0> | 234.8 |
Te2W (mp-22693) | <0 0 1> | <0 1 0> | 193.9 |
Te2W (mp-22693) | <0 1 0> | <1 1 0> | 156.6 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 307.3 |
YVO4 (mp-19133) | <1 1 0> | <0 1 0> | 193.9 |
TePb (mp-19717) | <1 0 0> | <0 1 1> | 224.8 |
TePb (mp-19717) | <1 1 1> | <0 1 1> | 224.8 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 85.3 |
Te2Mo (mp-602) | <1 1 0> | <1 0 0> | 184.4 |
Te2Mo (mp-602) | <1 1 1> | <1 0 0> | 184.4 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 142.2 |
Ag (mp-124) | <1 1 0> | <1 0 0> | 122.9 |
Ag (mp-124) | <1 1 1> | <1 0 0> | 61.5 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 369.7 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 255.9 |
GaSe (mp-1943) | <1 0 1> | <0 0 1> | 199.1 |
BN (mp-984) | <0 0 1> | <0 0 1> | 113.7 |
BN (mp-984) | <1 0 0> | <1 1 0> | 78.3 |
BN (mp-984) | <1 0 1> | <0 0 1> | 312.8 |
BN (mp-984) | <1 1 0> | <1 1 0> | 234.8 |
LiNbO3 (mp-3731) | <0 0 1> | <1 0 0> | 184.4 |
LiNbO3 (mp-3731) | <1 0 0> | <0 1 0> | 145.4 |
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 |
---|---|---|---|
LiTmSiO4 (mp-15066) | 0.1556 | 0.000 | 4 |
LiMgPO4 (mp-9625) | 0.0920 | 0.000 | 4 |
LiMnPO4 (mp-18997) | 0.1421 | 0.000 | 4 |
LiNiPO4 (mp-25614) | 0.1176 | 0.000 | 4 |
LiNiPO4 (mp-763217) | 0.1404 | 0.002 | 4 |
Cr3N4 (mp-1014358) | 0.3317 | 0.059 | 2 |
Ge3N4 (mp-641541) | 0.4162 | 0.207 | 2 |
Si3N4 (mp-641539) | 0.4119 | 0.287 | 2 |
Fe3O4 (mp-650112) | 0.3372 | 0.037 | 2 |
Fe3O4 (mp-542433) | 0.3533 | 0.051 | 2 |
Ca2GeS4 (mp-540773) | 0.2016 | 0.000 | 3 |
Na2CoCl4 (mp-27402) | 0.2155 | 0.000 | 3 |
Mn2SiO4 (mp-18928) | 0.2303 | 0.000 | 3 |
Co2SiO4 (mp-25474) | 0.2006 | 0.000 | 3 |
V2SiO4 (mp-772381) | 0.2088 | 0.000 | 3 |
Li4FeCo3(PO4)4 (mp-863882) | 0.0881 | 0.023 | 5 |
Li2CoNi(PO4)2 (mp-761996) | 0.0350 | 0.017 | 5 |
Li4Co3Ni(PO4)4 (mp-770952) | 0.0716 | 0.023 | 5 |
Li2ZnFe(PO4)2 (mp-771869) | 0.0813 | 0.025 | 5 |
Li2MnNi(PO4)2 (mp-778744) | 0.0962 | 0.007 | 5 |
Li3MnFeCo(PO4)3 (mp-764707) | 0.1201 | 0.017 | 6 |
Li3MnFeCo(PO4)3 (mp-764867) | 0.1153 | 0.015 | 6 |
Li3MnFeCo(PO4)3 (mp-764804) | 0.1238 | 0.012 | 6 |
Li3MnFeCo(PO4)3 (mp-764931) | 0.1257 | 0.015 | 6 |
Li3MnFeCo(PO4)3 (mp-764969) | 0.1197 | 0.062 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-points12 |
U ValuesNi: 6.2 eVFe: 5.3 eV |
PseudopotentialsVASP PAW: Li_sv Fe_pv Ni_pv P O |
Final Energy/Atom-6.5510 eV |
Corrected Energy-204.4581 eV
-204.4581 eV = -183.4275 eV (uncorrected energy) - 11.2366 eV (MP Anion Correction) - 9.7940 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)