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-2.135 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.040 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. |
Density4.81 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLi2SnO3 + MnO |
Band Gap0.806 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 MauguinImma [74] |
Hall-I 2b 2 |
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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 1 1> | 203.9 |
AlN (mp-661) | <1 0 0> | <0 1 0> | 276.0 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 357.1 |
CeO2 (mp-20194) | <1 1 0> | <0 1 0> | 165.6 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 158.7 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 39.7 |
BaF2 (mp-1029) | <1 1 1> | <0 1 0> | 276.0 |
AlN (mp-661) | <0 0 1> | <0 1 1> | 68.0 |
BaF2 (mp-1029) | <1 1 0> | <0 1 0> | 55.2 |
GaN (mp-804) | <1 0 0> | <0 1 1> | 68.0 |
GaN (mp-804) | <1 1 0> | <0 1 0> | 331.2 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 198.4 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 39.7 |
KCl (mp-23193) | <1 1 0> | <1 1 1> | 175.2 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 317.5 |
GaN (mp-804) | <1 0 1> | <0 1 1> | 136.0 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 158.7 |
SiO2 (mp-6930) | <1 1 0> | <0 1 0> | 331.2 |
SiO2 (mp-6930) | <1 1 1> | <1 1 1> | 262.8 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 0> | 331.2 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 39.7 |
DyScO3 (mp-31120) | <1 1 0> | <1 1 0> | 312.5 |
InAs (mp-20305) | <1 1 0> | <0 1 0> | 55.2 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 198.4 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 158.7 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 79.4 |
CdS (mp-672) | <0 0 1> | <0 1 1> | 136.0 |
Te2W (mp-22693) | <0 1 1> | <1 1 1> | 175.2 |
Te2W (mp-22693) | <0 0 1> | <0 1 1> | 68.0 |
Te2W (mp-22693) | <1 0 0> | <0 0 1> | 198.4 |
Te2W (mp-22693) | <1 0 1> | <0 0 1> | 198.4 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 198.4 |
YVO4 (mp-19133) | <1 0 0> | <0 1 1> | 136.0 |
YVO4 (mp-19133) | <1 1 0> | <0 0 1> | 198.4 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 357.1 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 198.4 |
Te2Mo (mp-602) | <1 1 0> | <0 0 1> | 198.4 |
Te2Mo (mp-602) | <1 1 1> | <0 0 1> | 198.4 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 158.7 |
Ag (mp-124) | <1 1 0> | <0 1 0> | 220.8 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 1 0> | 276.0 |
BN (mp-984) | <1 0 1> | <1 0 0> | 331.7 |
BN (mp-984) | <1 1 1> | <0 1 0> | 276.0 |
BN (mp-984) | <0 0 1> | <0 1 1> | 136.0 |
BN (mp-984) | <1 0 0> | <0 1 0> | 276.0 |
BN (mp-984) | <1 1 0> | <0 1 0> | 276.0 |
LiNbO3 (mp-3731) | <0 0 1> | <1 1 0> | 234.3 |
LiNbO3 (mp-3731) | <1 0 0> | <0 1 0> | 220.8 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 1 1> | 136.0 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 277.8 |
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 |
---|---|---|---|
Li3Co13O16 (mp-868302) | 0.1589 | 0.087 | 3 |
InAgSe2 (mp-686712) | 0.1553 | 0.112 | 3 |
LiCr2O3 (mp-770580) | 0.1462 | 0.099 | 3 |
V2NO (mp-690555) | 0.1465 | 0.509 | 3 |
Li5Fe11O16 (mp-768075) | 0.1462 | 0.020 | 3 |
Li2TiVO4 (mp-771615) | 0.1003 | 0.019 | 4 |
Li2MnSnO4 (mp-773253) | 0.1159 | 0.037 | 4 |
Li2TiNiO4 (mp-777076) | 0.0851 | 0.035 | 4 |
Li3Nb(CoO2)4 (mp-772463) | 0.1195 | 0.457 | 4 |
Li3Ni4SbO8 (mp-774126) | 0.1125 | 0.021 | 4 |
LiTe3 (mp-27466) | 0.2021 | 0.009 | 2 |
Bi2Te3 (mp-568390) | 0.3227 | 0.248 | 2 |
In2Se3 (mp-1068548) | 0.2986 | 0.530 | 2 |
In2Se3 (mp-20830) | 0.3053 | 0.530 | 2 |
Sb2Te3 (mp-1080789) | 0.2142 | 0.129 | 2 |
Na6MnNi3(SbO6)2 (mp-1094109) | 0.6048 | 0.139 | 5 |
Hg (mp-982872) | 0.3907 | 0.020 | 1 |
Sb (mp-632286) | 0.4202 | 0.059 | 1 |
Se (mp-7755) | 0.4433 | 0.181 | 1 |
Te (mp-10654) | 0.4362 | 0.047 | 1 |
Te (mp-105) | 0.3132 | 0.047 | 1 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesMn: 3.9 eV |
PseudopotentialsVASP PAW: Li_sv Mn_pv Sn_d O |
Final Energy/Atom-6.1689 eV |
Corrected Energy-107.6816 eV
-107.6816 eV = -98.7016 eV (uncorrected energy) - 5.6183 eV (MP Anion Correction) - 3.3617 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)