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-2.600 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. |
Density3.40 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLi8MnFe7(PO4)8 + Li16Mn15Fe(PO4)16 |
Band Gap3.738 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 MauguinPmc21 [26] |
HallP 2c 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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LiF (mp-1138) | <1 0 0> | <1 0 1> | 282.9 |
Te2W (mp-22693) | <0 0 1> | <0 1 0> | 200.6 |
Te2W (mp-22693) | <0 1 0> | <1 1 0> | 163.2 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 321.9 |
YVO4 (mp-19133) | <1 1 0> | <0 1 0> | 200.6 |
TePb (mp-19717) | <1 1 1> | <0 1 1> | 232.3 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 87.8 |
Te2Mo (mp-602) | <1 0 0> | <1 1 0> | 163.2 |
Te2Mo (mp-602) | <1 0 1> | <1 0 0> | 321.9 |
Te2Mo (mp-602) | <1 1 0> | <1 0 0> | 193.1 |
Te2Mo (mp-602) | <1 1 1> | <1 0 0> | 193.1 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 257.5 |
Ag (mp-124) | <1 1 0> | <0 1 1> | 290.3 |
Ag (mp-124) | <1 1 1> | <1 1 0> | 244.8 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 321.9 |
GaSe (mp-1943) | <1 0 0> | <0 1 0> | 200.6 |
BN (mp-984) | <0 0 1> | <0 0 1> | 146.3 |
BN (mp-984) | <1 0 1> | <0 0 1> | 321.9 |
BN (mp-984) | <1 1 0> | <0 0 1> | 234.1 |
BN (mp-984) | <1 1 1> | <0 0 1> | 263.4 |
LiNbO3 (mp-3731) | <0 0 1> | <1 0 0> | 193.1 |
LiNbO3 (mp-3731) | <1 0 0> | <0 1 0> | 150.5 |
LiNbO3 (mp-3731) | <1 1 0> | <0 0 1> | 263.4 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 175.6 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 204.9 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 234.1 |
AlN (mp-661) | <1 0 1> | <1 0 1> | 70.7 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 321.9 |
AlN (mp-661) | <1 1 1> | <0 1 0> | 250.8 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 234.1 |
MoS2 (mp-1434) | <1 0 0> | <0 1 0> | 200.6 |
MoS2 (mp-1434) | <1 0 1> | <0 1 0> | 200.6 |
Al (mp-134) | <1 0 0> | <1 1 1> | 260.1 |
CeO2 (mp-20194) | <1 0 0> | <1 1 0> | 244.8 |
CeO2 (mp-20194) | <1 1 0> | <1 0 1> | 212.2 |
LiGaO2 (mp-5854) | <0 0 1> | <0 0 1> | 321.9 |
GaAs (mp-2534) | <1 0 0> | <1 1 1> | 260.1 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 117.1 |
BaF2 (mp-1029) | <1 1 0> | <1 0 1> | 212.2 |
LiGaO2 (mp-5854) | <0 1 0> | <0 0 1> | 234.1 |
CdTe (mp-406) | <1 1 1> | <0 1 1> | 232.3 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 292.7 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 257.5 |
GaN (mp-804) | <1 0 1> | <1 1 1> | 173.4 |
GaN (mp-804) | <1 1 0> | <1 1 1> | 86.7 |
TeO2 (mp-2125) | <0 0 1> | <1 1 1> | 260.1 |
TeO2 (mp-2125) | <1 1 0> | <0 1 1> | 290.3 |
SiO2 (mp-6930) | <1 0 0> | <0 1 0> | 200.6 |
SiO2 (mp-6930) | <1 0 1> | <0 1 0> | 250.8 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 263.4 |
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 |
---|---|---|---|
V2SiO4 (mp-772381) | 0.2376 | 0.000 | 3 |
Mn2SiO4 (mp-18928) | 0.1761 | 0.000 | 3 |
Fe2SiO4 (mp-510587) | 0.2335 | 0.000 | 3 |
Ca2GeO4 (mp-560647) | 0.2344 | 0.000 | 3 |
Ca2SiO4 (mp-4481) | 0.1951 | 0.000 | 3 |
LiNiPO4 (mp-763217) | 0.1210 | 0.050 | 4 |
LiCoPO4 (mp-18915) | 0.0973 | 0.057 | 4 |
LiMnPO4 (mp-18997) | 0.1107 | 0.000 | 4 |
LiFePO4 (mp-19017) | 0.0737 | 0.000 | 4 |
LiTiPO4 (mp-504106) | 0.0930 | 0.279 | 4 |
Fe3O4 (mp-715491) | 0.7156 | 0.015 | 2 |
Cr3N4 (mp-1014379) | 0.7111 | 0.105 | 2 |
Mn3N4 (mp-1080204) | 0.6677 | 0.073 | 2 |
Cr3N4 (mp-1014358) | 0.5962 | 0.227 | 2 |
Fe3O4 (mp-650112) | 0.7030 | 0.057 | 2 |
Li8MnFe7(PO4)8 (mp-861717) | 0.0387 | 0.000 | 5 |
Li4MnFe3(PO4)4 (mp-767453) | 0.0442 | 0.004 | 5 |
Li4MnFe3(PO4)4 (mp-767478) | 0.0303 | 0.001 | 5 |
Li4MnFe3(PO4)4 (mp-766114) | 0.0310 | 0.004 | 5 |
Li2MnFe(PO4)2 (mp-764639) | 0.0337 | 0.002 | 5 |
Li3MnFeCo(PO4)3 (mp-764804) | 0.0648 | 0.030 | 6 |
Li3MnFeCo(PO4)3 (mp-764869) | 0.0714 | 0.032 | 6 |
Li3MnFeCo(PO4)3 (mp-764707) | 0.0681 | 0.035 | 6 |
Li3MnFeCo(PO4)3 (mp-764870) | 0.0580 | 0.661 | 6 |
Li3MnFeCo(PO4)3 (mp-764867) | 0.0688 | 0.031 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesMn: 3.9 eVFe: 5.3 eV |
PseudopotentialsVASP PAW: Li_sv Mn_pv Fe_pv P O |
Final Energy/Atom-7.0159 eV |
Corrected Energy-216.5096 eV
-216.5096 eV = -196.4452 eV (uncorrected energy) - 11.2366 eV (MP Anion Correction) - 8.8277 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)