Final Magnetic Moment0.097 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-1.884 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.480 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. |
Density4.54 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLi2TeO3 + LiFeO2 + Fe2O3 + Te |
Band Gap0.905 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 MauguinC2/m [12] |
Hall-C 2y |
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) | <0 0 1> | <1 0 -1> | 268.1 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 188.4 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 323.8 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 301.4 |
BaF2 (mp-1029) | <1 1 1> | <1 0 -1> | 268.1 |
GaN (mp-804) | <1 0 0> | <1 0 1> | 182.8 |
GaN (mp-804) | <1 0 1> | <1 1 0> | 131.4 |
GaN (mp-804) | <1 1 0> | <1 0 -1> | 321.7 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 150.7 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 150.7 |
CeO2 (mp-20194) | <1 1 0> | <1 0 -1> | 160.8 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 37.7 |
BaF2 (mp-1029) | <1 1 0> | <1 0 -1> | 53.6 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 188.4 |
SiO2 (mp-6930) | <0 0 1> | <1 0 -1> | 268.1 |
SiO2 (mp-6930) | <1 1 1> | <1 1 1> | 106.1 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 339.1 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 1> | 252.7 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 301.4 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 37.7 |
InAs (mp-20305) | <1 1 0> | <1 0 -1> | 53.6 |
InAs (mp-20305) | <1 1 1> | <1 0 -1> | 268.1 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 150.7 |
LiF (mp-1138) | <1 1 0> | <1 1 1> | 212.2 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 301.4 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 -1> | 214.5 |
Te2W (mp-22693) | <0 0 1> | <1 0 -1> | 268.1 |
Te2W (mp-22693) | <0 1 0> | <0 1 1> | 168.4 |
CdS (mp-672) | <1 0 0> | <1 1 0> | 262.9 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 150.7 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 339.1 |
Te2Mo (mp-602) | <0 0 1> | <1 0 0> | 263.7 |
Te2Mo (mp-602) | <1 0 0> | <0 0 1> | 323.8 |
Te2Mo (mp-602) | <1 1 0> | <1 0 1> | 91.4 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 323.8 |
Te2Mo (mp-602) | <1 1 1> | <1 0 0> | 188.4 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 150.7 |
Ag (mp-124) | <1 1 0> | <1 0 -1> | 214.5 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 0 0> | 263.7 |
BN (mp-984) | <1 0 1> | <0 1 0> | 161.5 |
BN (mp-984) | <1 1 0> | <1 0 0> | 263.7 |
LiNbO3 (mp-3731) | <1 1 1> | <0 1 0> | 269.2 |
BN (mp-984) | <0 0 1> | <1 0 0> | 263.7 |
BN (mp-984) | <1 0 0> | <1 0 0> | 301.4 |
BN (mp-984) | <1 1 1> | <1 0 0> | 263.7 |
MoS2 (mp-1434) | <0 0 1> | <1 0 0> | 188.4 |
Al (mp-134) | <1 1 0> | <1 0 -1> | 214.5 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 194.3 |
LiGaO2 (mp-5854) | <1 0 1> | <1 0 0> | 226.1 |
Al (mp-134) | <1 0 0> | <1 0 0> | 150.7 |
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.
Once you have registered you can also "vote" for full calculation of this material's elastic properties.
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Li5Fe7O12 (mp-771531) | 0.1189 | 0.025 | 3 |
LiCoO2 (mp-853240) | 0.1358 | 0.075 | 3 |
Li2BiO3 (mp-769002) | 0.1414 | 0.033 | 3 |
Li5V7O12 (mp-764746) | 0.1422 | 0.369 | 3 |
LiCoO2 (mp-1097885) | 0.1205 | 0.103 | 3 |
Li4V3CoO8 (mp-771711) | 0.1254 | 0.115 | 4 |
Li5Nb2Ni5O12 (mp-772344) | 0.1133 | 0.109 | 4 |
Li5Ni5(SbO6)2 (mp-770990) | 0.1257 | 0.065 | 4 |
Li4TiV3O8 (mp-764005) | 0.1167 | 0.021 | 4 |
Li4Cr3NiO8 (mp-770046) | 0.1294 | 0.017 | 4 |
LiTe3 (mp-27466) | 0.2127 | 0.009 | 2 |
AgBr (mp-570301) | 0.3211 | 0.042 | 2 |
In2Se3 (mp-1068548) | 0.3206 | 0.530 | 2 |
In2Se3 (mp-20830) | 0.3001 | 0.530 | 2 |
Sb2Te3 (mp-1080789) | 0.2507 | 0.129 | 2 |
Na6MnNi3(SbO6)2 (mp-1094109) | 0.5914 | 0.139 | 5 |
Hg (mp-982872) | 0.4162 | 0.020 | 1 |
Sb (mp-632286) | 0.4204 | 0.059 | 1 |
Se (mp-7755) | 0.4699 | 0.181 | 1 |
Te (mp-10654) | 0.4325 | 0.047 | 1 |
Te (mp-105) | 0.3570 | 0.047 | 1 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesFe: 5.3 eV |
PseudopotentialsVASP PAW: Li_sv Fe_pv Te O |
Final Energy/Atom-5.4067 eV |
Corrected Energy-98.7717 eV
Uncorrected energy = -86.5077 eV
Composition-based energy adjustment (-0.687 eV/atom x 8.0 atoms) = -5.4960 eV
Composition-based energy adjustment (-2.256 eV/atom x 3.0 atoms) = -6.7680 eV
Corrected energy = -98.7717 eV
|
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)