Final Magnetic Moment3.000 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-2.417 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.037 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. |
Density5.61 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToTiO2 + Li4Mn5O12 + WO3 + Li2WO4 |
Band Gap1.106 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 [1] |
HallP 1 |
Point Group1 |
Crystal Systemtriclinic |
sign indicates spin ↑ ↓
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 0> | 275.8 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 82.7 |
AlN (mp-661) | <1 0 1> | <0 1 0> | 228.2 |
AlN (mp-661) | <1 1 1> | <0 1 1> | 194.1 |
BaF2 (mp-1029) | <1 0 0> | <1 1 -1> | 302.3 |
BaF2 (mp-1029) | <1 1 0> | <0 1 -1> | 226.9 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 248.2 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 303.3 |
LaAlO3 (mp-2920) | <1 1 0> | <0 0 1> | 248.2 |
GaN (mp-804) | <0 0 1> | <0 1 1> | 242.6 |
GaN (mp-804) | <1 1 0> | <0 1 0> | 114.1 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 110.3 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 27.6 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 303.3 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 82.7 |
CeO2 (mp-20194) | <1 1 1> | <0 1 -1> | 317.7 |
SiO2 (mp-6930) | <1 0 1> | <0 1 1> | 145.6 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 137.9 |
SiO2 (mp-6930) | <1 1 1> | <1 1 1> | 314.2 |
KCl (mp-23193) | <1 0 0> | <0 1 -1> | 317.7 |
KCl (mp-23193) | <1 1 1> | <0 1 -1> | 136.1 |
BaF2 (mp-1029) | <1 1 1> | <0 1 -1> | 136.1 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 220.6 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 220.6 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 82.7 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 279.5 |
GaN (mp-804) | <1 1 1> | <0 1 0> | 190.2 |
InAs (mp-20305) | <1 1 1> | <0 1 -1> | 136.1 |
SiO2 (mp-6930) | <0 0 1> | <0 1 -1> | 45.4 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 27.6 |
KCl (mp-23193) | <1 1 0> | <0 1 -1> | 226.9 |
CdS (mp-672) | <0 0 1> | <0 1 0> | 190.2 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 319.5 |
LiF (mp-1138) | <1 0 0> | <1 1 -1> | 302.3 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 220.6 |
LiF (mp-1138) | <1 1 1> | <0 1 -1> | 90.8 |
InAs (mp-20305) | <1 0 0> | <0 1 -1> | 226.9 |
InAs (mp-20305) | <1 1 0> | <0 1 -1> | 272.3 |
Te2W (mp-22693) | <0 1 0> | <0 1 -1> | 272.3 |
KTaO3 (mp-3614) | <1 0 0> | <1 1 -1> | 302.3 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 303.3 |
CdS (mp-672) | <1 1 0> | <0 1 0> | 152.1 |
YVO4 (mp-19133) | <1 1 0> | <0 0 1> | 193.0 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 137.9 |
Te2W (mp-22693) | <1 1 0> | <0 1 0> | 114.1 |
YVO4 (mp-19133) | <0 0 1> | <0 1 0> | 152.1 |
YVO4 (mp-19133) | <1 0 0> | <0 1 0> | 190.2 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 359.4 |
TePb (mp-19717) | <1 1 0> | <0 1 1> | 242.6 |
GaSe (mp-1943) | <0 0 1> | <1 1 0> | 275.8 |
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 |
---|---|---|---|
Li4Sb(TeO4)3 (mp-753363) | 0.2451 | 0.097 | 4 |
Li3Ta5Cu2O15 (mp-767456) | 0.2570 | 0.047 | 4 |
Li4Nb(TeO4)3 (mp-759998) | 0.2460 | 0.086 | 4 |
Li2CrWO6 (mp-774149) | 0.2638 | 0.073 | 4 |
Li2FeWO6 (mp-776913) | 0.2381 | 0.080 | 4 |
V4O7 (mp-567080) | 0.5569 | 0.019 | 2 |
Ti4O7 (mp-12205) | 0.5475 | 0.006 | 2 |
V3O5 (mp-542441) | 0.5334 | 0.028 | 2 |
Pb2O3 (mp-20078) | 0.5076 | 0.009 | 2 |
Ti4O7 (mp-561002) | 0.5580 | 0.006 | 2 |
ZnGeO3 (mp-1020631) | 0.3859 | 0.107 | 3 |
Mn3TeO6 (mp-770690) | 0.4363 | 0.031 | 3 |
Li2VF4 (mp-776767) | 0.3510 | 0.066 | 3 |
Li2FeF5 (mp-776886) | 0.3905 | 0.041 | 3 |
LaSmO3 (mp-778450) | 0.4529 | 0.067 | 3 |
Li4FeSb(TeO6)2 (mp-780741) | 0.2811 | 0.036 | 5 |
Li4MnSn(WO6)2 (mp-775961) | 0.1764 | 0.055 | 5 |
Li4MnCr(WO6)2 (mp-761370) | 0.1714 | 0.068 | 5 |
Li4Cr2TeWO12 (mp-775566) | 0.2777 | 0.080 | 5 |
Li4FeBi(TeO6)2 (mp-776005) | 0.2778 | 0.032 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-points48 |
U ValuesMn: 3.9 eVW: 6.2 eV |
PseudopotentialsVASP PAW: Li_sv Ti_pv Mn_pv W_pv O |
Final Energy/Atom-6.9685 eV |
Corrected Energy-158.1795 eV
-158.1795 eV = -139.3691 eV (uncorrected energy) - 10.3829 eV (MP Advanced Correction) - 8.4275 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)