Final Magnetic Moment5.000 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-2.604 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.021 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. |
Density3.57 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLi2Si2O5 + Fe2O3 |
Band Gap2.309 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 MauguinPnma [62] |
Hall-P 2ac 2n |
Point Groupmmm |
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] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 283.0 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 283.0 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 226.4 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 56.6 |
AlN (mp-661) | <1 1 1> | <1 0 1> | 199.1 |
CeO2 (mp-20194) | <1 0 0> | <1 1 0> | 232.6 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 283.0 |
GaAs (mp-2534) | <1 0 0> | <1 0 1> | 66.4 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 141.5 |
SiO2 (mp-6930) | <0 0 1> | <1 0 0> | 180.1 |
ZnSe (mp-1190) | <1 0 0> | <1 0 1> | 66.4 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 141.5 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 311.3 |
KTaO3 (mp-3614) | <1 1 1> | <0 1 0> | 196.2 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 254.7 |
CdS (mp-672) | <1 0 0> | <0 1 0> | 343.4 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 198.1 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 120.1 |
LiF (mp-1138) | <1 1 1> | <1 0 0> | 60.0 |
Te2W (mp-22693) | <1 0 0> | <0 0 1> | 198.1 |
Te2W (mp-22693) | <1 0 1> | <0 0 1> | 198.1 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 141.5 |
Ag (mp-124) | <1 1 0> | <1 0 0> | 120.1 |
Ag (mp-124) | <1 1 1> | <1 0 0> | 60.0 |
BN (mp-984) | <0 0 1> | <0 0 1> | 283.0 |
BN (mp-984) | <1 0 0> | <1 1 0> | 77.5 |
BN (mp-984) | <1 0 1> | <0 0 1> | 198.1 |
BN (mp-984) | <1 1 0> | <0 0 1> | 198.1 |
BN (mp-984) | <1 1 1> | <0 0 1> | 198.1 |
LiNbO3 (mp-3731) | <1 0 1> | <1 0 0> | 300.2 |
Al (mp-134) | <1 0 0> | <1 0 1> | 66.4 |
Al (mp-134) | <1 1 1> | <0 1 0> | 196.2 |
LiGaO2 (mp-5854) | <0 0 1> | <0 1 0> | 343.4 |
CdTe (mp-406) | <1 0 0> | <0 0 1> | 226.4 |
TeO2 (mp-2125) | <0 0 1> | <1 0 1> | 66.4 |
TeO2 (mp-2125) | <1 0 0> | <0 0 1> | 141.5 |
TeO2 (mp-2125) | <1 0 1> | <1 0 0> | 240.2 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 198.1 |
SiC (mp-7631) | <1 0 1> | <1 0 1> | 199.1 |
Fe3O4 (mp-19306) | <1 0 0> | <0 1 1> | 283.2 |
Fe3O4 (mp-19306) | <1 1 1> | <1 0 0> | 120.1 |
MgO (mp-1265) | <1 1 1> | <1 0 0> | 60.0 |
TiO2 (mp-2657) | <1 0 1> | <0 0 1> | 311.3 |
C (mp-66) | <1 0 0> | <0 0 1> | 254.7 |
C (mp-66) | <1 1 0> | <0 1 0> | 147.2 |
C (mp-66) | <1 1 1> | <1 0 0> | 180.1 |
GdScO3 (mp-5690) | <1 0 1> | <0 0 1> | 56.6 |
GdScO3 (mp-5690) | <1 1 1> | <0 0 1> | 226.4 |
Mg (mp-153) | <1 0 0> | <0 0 1> | 198.1 |
Mg (mp-153) | <1 1 0> | <1 0 1> | 265.5 |
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) | 0.2066 | 0.083 | 3 |
Cd2GeO4 (mp-3917) | 0.2534 | 0.000 | 3 |
Co2SiO4 (mp-555558) | 0.2217 | 0.617 | 3 |
Si(NiO2)2 (mp-19072) | 0.2452 | 0.000 | 3 |
Fe2SiO4 (mp-510587) | 0.1980 | 0.000 | 3 |
LiCoAsO4 (mp-24861) | 0.1666 | 0.000 | 4 |
LiCrSiO4 (mp-763610) | 0.1553 | 0.018 | 4 |
LiCoSiO4 (mp-762892) | 0.1460 | 0.167 | 4 |
LiMgAsO4 (mp-8870) | 0.1545 | 0.001 | 4 |
LiVSiO4 (mp-766923) | 0.1514 | 0.081 | 4 |
Fe3O4 (mp-715491) | 0.5361 | 0.017 | 2 |
Mn3N4 (mp-1080204) | 0.4603 | 0.172 | 2 |
Cr3N4 (mp-1014358) | 0.4196 | 0.227 | 2 |
Fe3O4 (mp-650112) | 0.5271 | 0.060 | 2 |
Re3N4 (mp-1080201) | 0.5591 | 0.110 | 2 |
Li2CoNi(PO4)2 (mp-761996) | 0.2978 | 0.016 | 5 |
Li2CuNi(PO4)2 (mp-767151) | 0.3226 | 0.021 | 5 |
Li4CoNi3(PO4)4 (mp-853138) | 0.3183 | 0.013 | 5 |
Li2CoCu(PO4)2 (mp-769707) | 0.3145 | 0.041 | 5 |
Li2FeNi(PO4)2 (mp-769706) | 0.3169 | 0.002 | 5 |
Li3MnFeCo(PO4)3 (mp-764804) | 0.3635 | 0.043 | 6 |
Li3MnFeCo(PO4)3 (mp-764809) | 0.3617 | 0.014 | 6 |
Li3MnFeCo(PO4)3 (mp-764869) | 0.3676 | 0.032 | 6 |
Li3MnFeCo(PO4)3 (mp-764870) | 0.3638 | 0.466 | 6 |
Li3MnFeCo(PO4)3 (mp-764867) | 0.3668 | 0.031 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesFe: 5.3 eV |
PseudopotentialsVASP PAW: Li_sv Fe_pv Si O |
Final Energy/Atom-6.8975 eV |
Corrected Energy-215.2986 eV
-215.2986 eV = -193.1300 eV (uncorrected energy) - 11.2366 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)