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 OrderingFM |
Formation Energy / Atom-1.674 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.042 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. |
Density1.93 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLiFePO4 + H2O |
Band Gap3.866 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 MauguinPmn21 [31] |
HallP 2ac 2 |
Point Groupmm2 |
Crystal Systemorthorhombic |
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] |
---|---|---|---|
CeO2 (mp-20194) | <1 0 0> | <1 1 0> | 299.3 |
BaF2 (mp-1029) | <1 1 0> | <0 1 1> | 234.8 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 296.3 |
GaN (mp-804) | <1 0 1> | <0 1 0> | 131.6 |
SiO2 (mp-6930) | <1 1 1> | <0 1 1> | 156.5 |
KCl (mp-23193) | <1 1 0> | <0 1 1> | 234.8 |
InAs (mp-20305) | <1 0 0> | <0 1 0> | 263.3 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 211.6 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 211.6 |
CdS (mp-672) | <1 0 0> | <1 0 1> | 86.1 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 338.6 |
Te2W (mp-22693) | <0 0 1> | <1 1 0> | 199.5 |
BN (mp-984) | <1 1 1> | <1 0 0> | 299.9 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 169.3 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 169.3 |
MoS2 (mp-1434) | <1 0 0> | <1 0 1> | 258.3 |
MoS2 (mp-1434) | <1 1 0> | <1 0 0> | 224.9 |
LaAlO3 (mp-2920) | <0 0 1> | <1 1 0> | 99.8 |
LaAlO3 (mp-2920) | <1 0 1> | <1 1 0> | 299.3 |
LaAlO3 (mp-2920) | <1 1 0> | <0 1 1> | 234.8 |
Al (mp-134) | <1 0 0> | <0 0 1> | 211.6 |
Al (mp-134) | <1 1 0> | <0 0 1> | 211.6 |
LiGaO2 (mp-5854) | <0 0 1> | <1 0 0> | 224.9 |
LiGaO2 (mp-5854) | <1 1 0> | <0 0 1> | 338.6 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 296.3 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 211.6 |
AlN (mp-661) | <1 1 0> | <0 1 0> | 329.1 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 224.9 |
CeO2 (mp-20194) | <1 1 0> | <0 1 0> | 329.1 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 169.3 |
CdTe (mp-406) | <1 1 0> | <1 1 0> | 299.3 |
CdTe (mp-406) | <1 1 1> | <0 0 1> | 296.3 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 169.3 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 299.3 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 296.3 |
SiO2 (mp-6930) | <1 0 0> | <0 1 0> | 329.1 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 169.3 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 296.3 |
SiC (mp-7631) | <0 0 1> | <0 1 0> | 65.8 |
InAs (mp-20305) | <1 1 0> | <0 1 1> | 156.5 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 169.3 |
LiTaO3 (mp-3666) | <0 0 1> | <0 0 1> | 169.3 |
Fe3O4 (mp-19306) | <1 1 1> | <0 1 0> | 131.6 |
CdS (mp-672) | <1 0 1> | <1 0 0> | 299.9 |
CdS (mp-672) | <1 1 0> | <1 0 0> | 149.9 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 211.6 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 296.3 |
MgO (mp-1265) | <1 1 0> | <0 1 1> | 78.3 |
MgO (mp-1265) | <1 1 1> | <0 0 1> | 127.0 |
TiO2 (mp-2657) | <0 0 1> | <1 1 0> | 299.3 |
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 |
---|---|---|---|
MgP(HO)7 (mp-23734) | 0.4998 | 0.007 | 4 |
CoH12SO10 (mp-743637) | 0.5892 | 0.011 | 4 |
AlH11SO10 (mp-722527) | 0.6041 | 0.000 | 4 |
MgH14SO11 (mp-24396) | 0.5002 | 0.012 | 4 |
NiH14SO11 (mp-25786) | 0.4786 | 0.006 | 4 |
LiMnP(H6O5)2 (mp-850407) | 0.2003 | 0.038 | 5 |
RbMgAs(H6O5)2 (mp-559463) | 0.4419 | 0.000 | 5 |
MgTlP(H6O5)2 (mp-554894) | 0.4167 | 0.000 | 5 |
RbMgP(H6O5)2 (mp-604725) | 0.4633 | 0.000 | 5 |
MgTlAs(H6O5)2 (mp-556009) | 0.4131 | 0.000 | 5 |
KLiMnP3HO10 (mp-764313) | 0.7170 | 0.046 | 6 |
Be2CoH20N2(O3F4)2 (mp-25732) | 0.5487 | 0.012 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesFe: 5.3 eV |
PseudopotentialsVASP PAW: Li_sv Fe_pv P H O |
Final Energy/Atom-5.4499 eV |
Corrected Energy-292.0068 eV
-292.0068 eV = -272.4950 eV (uncorrected energy) - 14.0458 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)