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 OrderingAFM |
Formation Energy / Atom-2.461 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.067 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. |
Density3.23 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLi3Fe3(PO4)4 + Fe2O3 + Li3PO4 |
Band Gap2.374 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 MauguinP4/nmm [129] |
HallP 4ab 2ab 1ab |
Point Group4/mmm |
Crystal Systemtetragonal |
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) | <1 1 0> | <1 0 0> | 260.4 |
AlN (mp-661) | <0 0 1> | <1 1 0> | 204.6 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 144.7 |
GaAs (mp-2534) | <1 0 0> | <1 1 0> | 163.7 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 41.2 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 206.2 |
GaN (mp-804) | <1 0 1> | <1 0 1> | 151.1 |
AlN (mp-661) | <1 0 0> | <1 0 1> | 201.5 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 318.3 |
CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 86.8 |
BaF2 (mp-1029) | <1 1 0> | <1 0 0> | 57.9 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 144.7 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 202.5 |
SiO2 (mp-6930) | <1 1 1> | <1 0 0> | 318.3 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 41.2 |
KCl (mp-23193) | <1 1 0> | <1 0 0> | 57.9 |
KCl (mp-23193) | <1 1 1> | <1 1 0> | 286.4 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 260.4 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 86.8 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 1> | 251.9 |
DyScO3 (mp-31120) | <1 1 1> | <1 1 0> | 286.4 |
InAs (mp-20305) | <1 0 0> | <1 1 0> | 327.3 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 163.7 |
InAs (mp-20305) | <1 1 1> | <1 0 0> | 347.2 |
ZnSe (mp-1190) | <1 0 0> | <1 1 0> | 163.7 |
KTaO3 (mp-3614) | <1 0 0> | <1 1 0> | 81.8 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 260.4 |
CdS (mp-672) | <0 0 1> | <1 0 0> | 231.5 |
CdS (mp-672) | <1 0 0> | <1 0 1> | 302.3 |
CdS (mp-672) | <1 0 1> | <1 0 1> | 100.8 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 206.2 |
LiF (mp-1138) | <1 0 0> | <1 1 0> | 81.8 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 260.4 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 115.7 |
Te2W (mp-22693) | <1 0 0> | <1 0 1> | 100.8 |
Te2W (mp-22693) | <1 0 1> | <1 0 1> | 100.8 |
YVO4 (mp-19133) | <0 0 1> | <1 1 0> | 204.6 |
YVO4 (mp-19133) | <1 0 0> | <1 0 0> | 231.5 |
YVO4 (mp-19133) | <1 1 0> | <1 0 1> | 201.5 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 41.2 |
TePb (mp-19717) | <1 1 0> | <1 1 0> | 122.8 |
TePb (mp-19717) | <1 1 1> | <1 1 0> | 286.4 |
Te2Mo (mp-602) | <1 0 0> | <1 0 0> | 318.3 |
Ag (mp-124) | <1 1 0> | <1 0 0> | 231.5 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 1 1> | 174.3 |
Bi2Te3 (mp-34202) | <1 0 0> | <1 0 0> | 144.7 |
GaSe (mp-1943) | <0 0 1> | <1 0 1> | 50.4 |
GaSe (mp-1943) | <1 1 0> | <1 0 0> | 115.7 |
BN (mp-984) | <0 0 1> | <1 1 0> | 204.6 |
BN (mp-984) | <1 0 0> | <1 0 1> | 251.9 |
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 |
---|---|---|---|
K4SnO4 (mp-7258) | 0.5007 | 0.000 | 3 |
Li4SiO4 (mp-11737) | 0.4822 | 0.017 | 3 |
Cd3SiO5 (mp-13820) | 0.2627 | 0.000 | 3 |
Na4TiO4 (mp-14726) | 0.4876 | 0.000 | 3 |
Na4GeO4 (mp-2970) | 0.4983 | 0.000 | 3 |
Li2MnSiO5 (mp-779235) | 0.3455 | 0.088 | 4 |
Li2FeSiO5 (mp-767954) | 0.2733 | 0.091 | 4 |
Li2TiSiO5 (mp-6332) | 0.2631 | 0.000 | 4 |
Li2BiBO5 (mp-768764) | 0.3038 | 0.056 | 4 |
Li2VSiO5 (mp-18860) | 0.2573 | 0.000 | 4 |
Li4V2SiGeO10 (mp-767460) | 0.3214 | 0.002 | 5 |
Li2CrPO4F (mp-770894) | 0.4320 | 0.151 | 5 |
Li4V2SiGeO10 (mp-774004) | 0.3781 | 0.002 | 5 |
Li2MnPO4F (mp-771918) | 0.5944 | 0.022 | 5 |
Li2VPO4F (mp-849509) | 0.5498 | 0.365 | 5 |
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-6.4831 eV |
Corrected Energy-258.3676 eV
-258.3676 eV = -233.3898 eV (uncorrected energy) - 14.0458 eV (MP Anion Correction) - 10.9320 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)