Final Magnetic Moment12.005 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-2.124 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.000 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. |
Density4.61 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap1.093 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 MauguinP31c [159] |
HallP 3 2c |
Point Group3m |
Crystal Systemtrigonal |
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] |
---|---|---|---|
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 219.8 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 282.6 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 219.8 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 219.8 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 235.9 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 125.6 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 219.8 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 219.8 |
GaN (mp-804) | <1 0 1> | <1 0 1> | 133.6 |
GaN (mp-804) | <1 1 0> | <1 0 1> | 267.3 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 282.6 |
SiO2 (mp-6930) | <1 1 1> | <1 0 1> | 267.3 |
GaN (mp-804) | <1 0 0> | <1 1 0> | 102.2 |
InAs (mp-20305) | <1 1 0> | <1 0 1> | 267.3 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 219.8 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 204.3 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 282.6 |
CdS (mp-672) | <1 0 0> | <1 0 1> | 200.5 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 219.8 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 188.4 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 157.0 |
CdS (mp-672) | <1 0 1> | <1 0 0> | 294.9 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 251.2 |
TePb (mp-19717) | <1 1 1> | <0 0 1> | 219.8 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 282.6 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 125.6 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 125.6 |
YVO4 (mp-19133) | <1 1 0> | <1 1 0> | 204.3 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 282.6 |
Te2Mo (mp-602) | <1 1 1> | <0 0 1> | 94.2 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 157.0 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 31.4 |
GaSe (mp-1943) | <1 0 1> | <1 1 1> | 213.7 |
BN (mp-984) | <1 0 0> | <0 0 1> | 345.4 |
BN (mp-984) | <0 0 1> | <1 0 0> | 235.9 |
BN (mp-984) | <1 0 1> | <0 0 1> | 219.8 |
BN (mp-984) | <1 1 1> | <1 0 0> | 294.9 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 94.2 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 282.6 |
MoS2 (mp-1434) | <0 0 1> | <1 1 0> | 204.3 |
MoS2 (mp-1434) | <1 0 0> | <1 1 0> | 204.3 |
Al (mp-134) | <1 1 0> | <1 1 0> | 204.3 |
LiGaO2 (mp-5854) | <0 0 1> | <0 0 1> | 282.6 |
LiGaO2 (mp-5854) | <0 1 0> | <1 0 0> | 235.9 |
LiGaO2 (mp-5854) | <0 1 1> | <0 0 1> | 345.4 |
CdTe (mp-406) | <1 1 1> | <0 0 1> | 219.8 |
SiC (mp-7631) | <1 0 0> | <0 0 1> | 94.2 |
SiC (mp-7631) | <1 1 0> | <0 0 1> | 157.0 |
LiTaO3 (mp-3666) | <0 0 1> | <0 0 1> | 94.2 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 219.8 |
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 |
---|---|---|---|
Li7Mn17O32 (mp-699179) | 0.2839 | 0.152 | 3 |
NaV5O8 (mp-775626) | 0.2769 | 0.058 | 3 |
Mn23FeO32 (mp-762043) | 0.2690 | 0.014 | 3 |
Cd2SnO4 (mp-675857) | 0.2849 | 0.001 | 3 |
DyMn2O4 (mp-1096958) | 0.2794 | 0.124 | 3 |
Li2Ni3SbO8 (mp-772333) | 0.2819 | 0.013 | 4 |
Li2Mn3NbO8 (mp-775745) | 0.2751 | 0.060 | 4 |
Li2MnV3O8 (mp-775327) | 0.2553 | 0.008 | 4 |
LiMnSnO4 (mp-770037) | 0.2831 | 0.002 | 4 |
LiFeSbO4 (mp-771926) | 0.2782 | 0.002 | 4 |
NiP4 (mp-770274) | 0.4639 | 0.087 | 2 |
FeP4 (mp-27164) | 0.4532 | 0.001 | 2 |
P4Ru (mp-27173) | 0.4553 | 0.000 | 2 |
NiP4 (mp-769108) | 0.4558 | 0.078 | 2 |
Cr3N4 (mp-1014358) | 0.4525 | 0.226 | 2 |
Li4V2Cr3Sb3O16 (mp-775451) | 0.3180 | 0.096 | 5 |
Li4Ti2Cr3Fe3O16 (mp-770520) | 0.3060 | 0.135 | 5 |
Li4Ti2Mn3Cr3O16 (mp-770152) | 0.2878 | 0.039 | 5 |
Li4Mn3V2Fe3O16 (mp-764627) | 0.2911 | 0.074 | 5 |
Li4Mn3V3(WO8)2 (mp-763077) | 0.3151 | 0.038 | 5 |
Li3MnFeCo(PO4)3 (mp-764809) | 0.6625 | 0.014 | 6 |
Li3MnFeCo(PO4)3 (mp-764869) | 0.6640 | 0.032 | 6 |
Li3MnFeCo(PO4)3 (mp-764707) | 0.6684 | 0.035 | 6 |
Li3MnFeCo(PO4)3 (mp-764969) | 0.6658 | 0.057 | 6 |
Li3MnFeCo(PO4)3 (mp-764870) | 0.6667 | 0.466 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesMn: 3.9 eV |
PseudopotentialsVASP PAW: Li_sv Mn_pv Sb O |
Final Energy/Atom-6.7205 eV |
Corrected Energy-209.1750 eV
Uncorrected energy = -188.1750 eV
Composition-based energy adjustment (-0.687 eV/atom x 16.0 atoms) = -10.9920 eV
Composition-based energy adjustment (-1.668 eV/atom x 6.0 atoms) = -10.0080 eV
Corrected energy = -209.1750 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)