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-2.340 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.117 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. |
Density3.12 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLi2SiO3 + Fe2O3 + O2 |
Band Gap0.000 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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 0 0> | <1 1 1> | 203.4 |
LaAlO3 (mp-2920) | <1 1 1> | <1 0 0> | 249.2 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 206.4 |
AlN (mp-661) | <1 1 0> | <1 0 1> | 278.3 |
AlN (mp-661) | <1 1 1> | <1 0 1> | 278.3 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 206.4 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 330.3 |
SiO2 (mp-6930) | <1 0 0> | <1 0 1> | 278.3 |
SiO2 (mp-6930) | <1 0 1> | <1 1 0> | 278.8 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 83.1 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 289.0 |
KCl (mp-23193) | <1 1 1> | <1 0 1> | 278.3 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 330.3 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 330.3 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 165.1 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 82.6 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 206.4 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 289.0 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 82.6 |
Te2W (mp-22693) | <0 0 1> | <0 1 1> | 175.9 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 206.4 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 83.1 |
TePb (mp-19717) | <1 1 0> | <1 1 0> | 185.9 |
TePb (mp-19717) | <1 1 1> | <0 0 1> | 289.0 |
Te2Mo (mp-602) | <0 0 1> | <0 1 0> | 291.6 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 1 1> | 175.9 |
LaAlO3 (mp-2920) | <0 0 1> | <1 0 0> | 249.2 |
AlN (mp-661) | <1 0 0> | <1 1 0> | 92.9 |
AlN (mp-661) | <1 0 1> | <0 1 0> | 208.3 |
CeO2 (mp-20194) | <1 1 0> | <0 1 1> | 175.9 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 165.1 |
BaF2 (mp-1029) | <1 1 0> | <1 0 0> | 166.1 |
BaF2 (mp-1029) | <1 1 1> | <1 0 1> | 278.3 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 289.0 |
GaSe (mp-1943) | <0 0 1> | <0 1 0> | 125.0 |
BN (mp-984) | <0 0 1> | <0 1 1> | 175.9 |
BN (mp-984) | <1 0 0> | <0 0 1> | 330.3 |
BN (mp-984) | <1 1 0> | <0 1 1> | 293.2 |
LiNbO3 (mp-3731) | <0 0 1> | <1 0 1> | 92.8 |
LiNbO3 (mp-3731) | <1 0 0> | <1 1 0> | 278.8 |
LiNbO3 (mp-3731) | <1 1 0> | <1 0 0> | 249.2 |
MoS2 (mp-1434) | <0 0 1> | <0 1 0> | 208.3 |
Al (mp-134) | <1 0 0> | <0 0 1> | 82.6 |
Al (mp-134) | <1 1 0> | <0 1 0> | 333.2 |
LiGaO2 (mp-5854) | <0 0 1> | <1 0 1> | 278.3 |
LiGaO2 (mp-5854) | <1 1 0> | <0 0 1> | 289.0 |
CdTe (mp-406) | <1 0 0> | <0 1 1> | 175.9 |
CdTe (mp-406) | <1 1 0> | <0 1 0> | 125.0 |
CdTe (mp-406) | <1 1 1> | <0 1 0> | 291.6 |
TeO2 (mp-2125) | <0 0 1> | <1 0 0> | 166.1 |
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 |
---|---|---|---|
Na4MnO4 (mp-853250) | 0.5148 | 0.001 | 3 |
Na4VO4 (mp-849942) | 0.4841 | 0.000 | 3 |
Na4CrO4 (mp-18884) | 0.4854 | 0.000 | 3 |
Na4TiO4 (mp-14726) | 0.4711 | 0.000 | 3 |
Na4GeO4 (mp-2970) | 0.4879 | 0.000 | 3 |
Li2MnSiO5 (mp-779235) | 0.4537 | 0.090 | 4 |
Li2VSiO5 (mp-767251) | 0.1784 | 0.030 | 4 |
Li4V3CoO10 (mp-764669) | 0.3138 | 0.132 | 4 |
Li2FePO5 (mp-761482) | 0.2990 | 0.091 | 4 |
Na4Mo(NO)2 (mp-18772) | 0.5025 | 0.062 | 4 |
Li4V2SiGeO10 (mp-767460) | 0.5301 | 0.004 | 5 |
Li2CrPO4F (mp-770894) | 0.6264 | 0.154 | 5 |
Li4V2SiGeO10 (mp-774004) | 0.5305 | 0.004 | 5 |
Sr2YGaW2O7 (mvc-359) | 0.6436 | 0.412 | 5 |
Li2CrPO4F (mp-25508) | 0.6462 | 0.041 | 5 |
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-6.3633 eV |
Corrected Energy-254.0555 eV
-254.0555 eV = -229.0777 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)