Final Magnetic Moment0.369 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-2.080 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.111 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. |
Density4.40 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLi4MoO5 + LiMoO2 |
Band Gap1.348 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 MauguinP1 [2] |
Hall-P 1 |
Point Group1 |
Crystal Systemtriclinic |
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> | <1 0 -1> | 228.7 |
LaAlO3 (mp-2920) | <1 0 0> | <0 0 1> | 217.9 |
LaAlO3 (mp-2920) | <1 0 1> | <0 1 0> | 72.1 |
LaAlO3 (mp-2920) | <1 1 0> | <1 0 0> | 234.7 |
LaAlO3 (mp-2920) | <1 1 1> | <0 1 0> | 120.2 |
AlN (mp-661) | <0 0 1> | <1 -1 0> | 177.4 |
AlN (mp-661) | <1 0 0> | <0 1 -1> | 123.9 |
AlN (mp-661) | <1 0 1> | <0 1 1> | 91.7 |
AlN (mp-661) | <1 1 0> | <1 1 1> | 184.2 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 208.7 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 245.2 |
CeO2 (mp-20194) | <1 1 1> | <0 1 0> | 216.3 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 299.7 |
GaAs (mp-2534) | <1 1 0> | <1 0 0> | 286.9 |
GaAs (mp-2534) | <1 1 1> | <0 1 0> | 168.2 |
BaF2 (mp-1029) | <1 0 0> | <0 1 0> | 120.2 |
BaF2 (mp-1029) | <1 1 0> | <1 0 0> | 234.7 |
BaF2 (mp-1029) | <1 1 1> | <0 1 0> | 72.1 |
GaN (mp-804) | <1 0 0> | <1 0 -1> | 183.0 |
SiO2 (mp-6930) | <0 0 1> | <1 0 0> | 234.7 |
SiO2 (mp-6930) | <1 0 0> | <0 1 1> | 244.5 |
SiO2 (mp-6930) | <1 1 0> | <0 1 -1> | 330.3 |
KCl (mp-23193) | <1 1 0> | <1 0 0> | 234.7 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 1> | 192.0 |
DyScO3 (mp-31120) | <0 1 0> | <1 1 0> | 212.7 |
InAs (mp-20305) | <1 0 0> | <1 1 -1> | 110.5 |
ZnSe (mp-1190) | <1 1 1> | <0 1 0> | 168.2 |
KTaO3 (mp-3614) | <1 0 0> | <1 1 -1> | 165.8 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 136.2 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 234.7 |
GaN (mp-804) | <0 0 1> | <0 1 0> | 168.2 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 182.6 |
GaN (mp-804) | <1 1 0> | <0 1 0> | 144.2 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 182.6 |
CdS (mp-672) | <1 1 0> | <0 1 1> | 152.8 |
CdS (mp-672) | <1 1 1> | <0 1 -1> | 206.5 |
SiO2 (mp-6930) | <1 0 1> | <0 1 1> | 244.5 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 136.2 |
KCl (mp-23193) | <1 0 0> | <0 1 0> | 120.2 |
KCl (mp-23193) | <1 1 1> | <0 1 0> | 72.1 |
Te2W (mp-22693) | <0 1 0> | <0 1 -1> | 165.2 |
Te2W (mp-22693) | <1 1 0> | <1 0 0> | 234.7 |
YVO4 (mp-19133) | <0 0 1> | <0 1 -1> | 206.5 |
YVO4 (mp-19133) | <1 0 1> | <0 1 1> | 275.1 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 0> | 286.9 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 -1> | 228.7 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 245.2 |
TePb (mp-19717) | <1 1 1> | <0 1 0> | 72.1 |
InAs (mp-20305) | <1 1 0> | <1 0 0> | 52.2 |
InAs (mp-20305) | <1 1 1> | <1 1 -1> | 331.6 |
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 |
---|---|---|---|
Li5Fe7O12 (mp-771531) | 0.1594 | 0.025 | 3 |
Li9Fe23O32 (mp-773975) | 0.1625 | 0.036 | 3 |
Li2HfO3 (mp-756597) | 0.1566 | 0.027 | 3 |
Mn2Cd3O5 (mp-765450) | 0.1291 | 0.024 | 3 |
LiNiO2 (mp-866271) | 0.1354 | 0.050 | 3 |
Li4AlCr3O8 (mp-770311) | 0.1514 | 0.031 | 4 |
Li4Cr3CoO8 (mp-770355) | 0.1461 | 0.049 | 4 |
Li4Cr3NiO8 (mp-770046) | 0.1493 | 0.017 | 4 |
Li5Cr2Fe5O12 (mp-773222) | 0.1349 | 1.290 | 4 |
Li5Nb2Fe5O12 (mp-772705) | 0.1374 | 0.068 | 4 |
LiTe3 (mp-27466) | 0.2788 | 0.009 | 2 |
Bi2Te3 (mp-568390) | 0.3343 | 0.248 | 2 |
In2Se3 (mp-1068548) | 0.3475 | 0.530 | 2 |
In2Se3 (mp-20830) | 0.3429 | 0.530 | 2 |
Sb2Te3 (mp-1080789) | 0.3257 | 0.129 | 2 |
Na6MnNi3(SbO6)2 (mp-1094109) | 0.5067 | 0.139 | 5 |
Hg (mp-982872) | 0.4996 | 0.020 | 1 |
Sb (mp-632286) | 0.4120 | 0.059 | 1 |
Te (mp-570459) | 0.4628 | 0.044 | 1 |
Te (mp-10654) | 0.5409 | 0.047 | 1 |
Te (mp-105) | 0.4185 | 0.047 | 1 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesMo: 4.38 eV |
PseudopotentialsVASP PAW: Li_sv Mo_pv O |
Final Energy/Atom-6.0584 eV |
Corrected Energy-83.9770 eV
-83.9770 eV = -72.7012 eV (uncorrected energy) - 7.0620 eV (MP Advanced Correction) - 4.2137 eV (MP Anion 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)