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-2.605 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.012 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. |
Density3.08 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLi3Fe3(PO4)4 + Li3PO4 |
Band Gap2.470 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 |
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] |
---|---|---|---|
AlN (mp-661) | <1 0 1> | <1 1 0> | 231.9 |
AlN (mp-661) | <1 1 0> | <0 1 0> | 337.5 |
CeO2 (mp-20194) | <1 0 0> | <1 1 0> | 231.9 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 366.5 |
GaAs (mp-2534) | <1 1 0> | <0 1 1> | 279.3 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 225.5 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 253.7 |
GaN (mp-804) | <1 0 0> | <0 1 0> | 289.3 |
GaN (mp-804) | <1 1 0> | <1 0 1> | 267.3 |
AlN (mp-661) | <0 0 1> | <0 1 0> | 192.9 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 112.8 |
AlN (mp-661) | <1 1 1> | <1 0 1> | 200.5 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 253.7 |
SiO2 (mp-6930) | <1 0 0> | <1 1 0> | 309.2 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 197.4 |
DyScO3 (mp-31120) | <1 0 0> | <0 1 1> | 279.3 |
GaN (mp-804) | <1 0 1> | <1 0 1> | 133.7 |
GaN (mp-804) | <1 1 1> | <0 1 1> | 335.1 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 141.0 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 197.4 |
InAs (mp-20305) | <1 0 0> | <0 1 0> | 337.5 |
ZnSe (mp-1190) | <1 1 0> | <0 1 1> | 279.3 |
KTaO3 (mp-3614) | <1 1 1> | <1 1 0> | 231.9 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 141.0 |
LiF (mp-1138) | <1 0 0> | <1 0 1> | 66.8 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 366.5 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 366.5 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 241.7 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 281.9 |
CdS (mp-672) | <1 1 0> | <1 1 1> | 247.2 |
TePb (mp-19717) | <1 0 0> | <0 1 1> | 223.4 |
TePb (mp-19717) | <1 1 1> | <0 1 1> | 223.4 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 225.5 |
Te2Mo (mp-602) | <1 0 0> | <0 1 0> | 337.5 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 120.8 |
LiF (mp-1138) | <1 1 1> | <1 1 0> | 231.9 |
Te2W (mp-22693) | <1 0 0> | <0 1 1> | 279.3 |
YVO4 (mp-19133) | <1 1 0> | <0 1 0> | 192.9 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 366.5 |
Te2Mo (mp-602) | <1 1 0> | <0 1 1> | 279.3 |
GaSe (mp-1943) | <1 0 1> | <0 0 1> | 197.4 |
BN (mp-984) | <0 0 1> | <0 0 1> | 253.7 |
LiNbO3 (mp-3731) | <1 0 1> | <1 0 0> | 302.1 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 141.0 |
Ag (mp-124) | <1 1 0> | <1 0 0> | 120.8 |
Ag (mp-124) | <1 1 1> | <1 0 0> | 60.4 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 141.0 |
Al (mp-134) | <1 1 0> | <0 1 1> | 279.3 |
Al (mp-134) | <1 1 1> | <1 1 0> | 231.9 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 253.7 |
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 |
---|---|---|---|
Zn2SiO4 (mp-1020609) | 0.2490 | 0.083 | 3 |
V2SiO4 (mp-772381) | 0.2502 | 0.000 | 3 |
Co2SiO4 (mp-555558) | 0.2427 | 0.617 | 3 |
Mn2SiO4 (mp-18928) | 0.2017 | 0.000 | 3 |
Fe2SiO4 (mp-510587) | 0.2096 | 0.000 | 3 |
Li5Mn3(PO4)4 (mp-771623) | 0.1829 | 0.012 | 4 |
LiNiPO4 (mp-763217) | 0.1233 | 0.050 | 4 |
LiCoPO4 (mp-18915) | 0.1562 | 0.057 | 4 |
LiMgPO4 (mp-9625) | 0.1716 | 0.000 | 4 |
LiCuPO4 (mp-25449) | 0.1721 | 0.035 | 4 |
Fe3O4 (mp-715491) | 0.6478 | 0.017 | 2 |
Mn3N4 (mp-1080204) | 0.6108 | 0.172 | 2 |
Cr3N4 (mp-1014358) | 0.5391 | 0.226 | 2 |
Fe3O4 (mp-650112) | 0.6156 | 0.060 | 2 |
Fe3O4 (mp-716052) | 0.6462 | 0.781 | 2 |
Li4CrCo3(PO4)4 (mp-762038) | 0.1446 | 0.033 | 5 |
Li4MnNi3(PO4)4 (mp-767260) | 0.1443 | 0.005 | 5 |
Li4CrNi3(PO4)4 (mp-767198) | 0.1425 | 0.025 | 5 |
Li2CoCu(PO4)2 (mp-769707) | 0.1132 | 0.041 | 5 |
Li4Fe3Ni(PO4)4 (mp-771063) | 0.1442 | 0.214 | 5 |
Li3MnFeCo(PO4)3 (mp-764804) | 0.1410 | 0.043 | 6 |
Li3MnFeCo(PO4)3 (mp-764809) | 0.1278 | 0.014 | 6 |
Li3MnFeCo(PO4)3 (mp-764708) | 0.1397 | 0.028 | 6 |
Li3MnFeCo(PO4)3 (mp-764869) | 0.1434 | 0.032 | 6 |
Li3MnFeCo(PO4)3 (mp-764870) | 0.1431 | 0.466 | 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-6.6230 eV |
Corrected Energy-200.9479 eV
Uncorrected energy = -185.4439 eV
Composition-based energy adjustment (-0.687 eV/atom x 16.0 atoms) = -10.9920 eV
Composition-based energy adjustment (-2.256 eV/atom x 2.0 atoms) = -4.5120 eV
Corrected energy = -200.9479 eV
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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)