Final Magnetic Moment0.006 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-2.628 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.129 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. |
Density2.74 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLiFePO4 + Li4P2O7 |
Band Gap4.141 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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 1 1> | 326.9 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 163.2 |
AlN (mp-661) | <0 0 1> | <1 1 -1> | 212.8 |
AlN (mp-661) | <1 0 0> | <0 1 -1> | 216.5 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 319.2 |
AlN (mp-661) | <1 1 1> | <1 1 1> | 201.6 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 319.2 |
CeO2 (mp-20194) | <1 1 0> | <1 -1 0> | 299.7 |
GaN (mp-804) | <1 0 0> | <1 1 1> | 100.8 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 228.0 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 273.6 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 273.6 |
GaN (mp-804) | <0 0 1> | <0 1 0> | 309.6 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 228.0 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 319.2 |
SiO2 (mp-6930) | <0 0 1> | <1 0 -1> | 282.2 |
SiO2 (mp-6930) | <1 0 0> | <1 0 -1> | 282.2 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 319.2 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 319.2 |
DyScO3 (mp-31120) | <0 1 0> | <1 1 -1> | 212.8 |
DyScO3 (mp-31120) | <1 1 1> | <0 1 0> | 206.4 |
ZnSe (mp-1190) | <1 1 1> | <1 1 0> | 279.2 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 319.2 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 -1> | 282.2 |
DyScO3 (mp-31120) | <1 1 0> | <0 1 0> | 309.6 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 273.6 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 273.6 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 319.2 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 0> | 309.6 |
KTaO3 (mp-3614) | <1 1 0> | <1 -1 0> | 299.7 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 -1> | 282.2 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 244.8 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 273.6 |
YVO4 (mp-19133) | <1 0 0> | <0 1 1> | 326.9 |
YVO4 (mp-19133) | <1 0 1> | <1 -1 -1> | 216.3 |
YVO4 (mp-19133) | <1 1 0> | <1 1 1> | 201.6 |
Te2Mo (mp-602) | <1 0 0> | <0 0 1> | 273.6 |
Te2Mo (mp-602) | <1 0 1> | <0 1 -1> | 216.5 |
Ag (mp-124) | <1 0 0> | <1 0 -1> | 188.1 |
GaSe (mp-1943) | <0 0 1> | <1 0 -1> | 188.1 |
BN (mp-984) | <1 0 1> | <0 1 1> | 196.1 |
BN (mp-984) | <1 1 1> | <0 0 1> | 136.8 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 228.0 |
LiNbO3 (mp-3731) | <0 0 1> | <0 1 1> | 261.5 |
MoS2 (mp-1434) | <1 0 0> | <1 1 1> | 201.6 |
Al (mp-134) | <1 0 0> | <0 1 0> | 309.6 |
BN (mp-984) | <0 0 1> | <0 0 1> | 228.0 |
BN (mp-984) | <1 0 0> | <0 1 0> | 154.8 |
LiGaO2 (mp-5854) | <0 1 0> | <0 1 -1> | 288.7 |
LiNbO3 (mp-3731) | <1 0 1> | <0 0 1> | 319.2 |
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 |
---|---|---|---|
Ni7(P2O7)4 (mp-779819) | 0.6825 | 0.019 | 3 |
Cr2PO5 (mp-770913) | 0.6852 | 0.049 | 3 |
Na2Ge2O5 (mp-780053) | 0.6633 | 0.020 | 3 |
Cr5(PO4)4 (mp-540446) | 0.7023 | 0.007 | 3 |
Cr5(PO4)4 (mp-775246) | 0.6970 | 0.007 | 3 |
Li2FeP2O7 (mp-850262) | 0.5225 | 0.000 | 4 |
Li2NiP2O7 (mp-764152) | 0.5204 | 0.189 | 4 |
Li5VP3O11 (mp-761355) | 0.1982 | 0.233 | 4 |
Li5MnP3O11 (mp-761571) | 0.1629 | 0.284 | 4 |
Li5NiP3O11 (mp-861091) | 0.2110 | 0.074 | 4 |
Li5Mn3Cu2(PO4)6 (mp-777701) | 0.6700 | 0.197 | 5 |
Li7MnP4O14F (mp-762708) | 0.3994 | 0.151 | 5 |
Li7FeP4O14F (mp-762690) | 0.4114 | 0.126 | 5 |
Li7CuAs4ClO14 (mp-769204) | 0.6965 | 0.074 | 5 |
CuAg7As4ClO14 (mp-653450) | 0.6325 | 0.015 | 5 |
Li4TiCu2Ni3(PO4)6 (mp-776613) | 0.7345 | 0.101 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesFe: 5.3 eV |
PseudopotentialsVASP PAW: Li_sv Fe_pv P O |
Final Energy/Atom-6.4662 eV |
Corrected Energy-279.5651 eV
-279.5651 eV = -258.6487 eV (uncorrected energy) - 15.4504 eV (MP Anion Correction) - 5.4660 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)