Final Magnetic Moment11.999 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-1.710 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.099 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. |
Density4.97 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLi4TeO5 + Cr2TeO6 + Ni3TeO6 + LiCrO2 + Li2TeO3 |
Band Gap0.958 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 |
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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 1 1> | 269.9 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 295.0 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 236.2 |
AlN (mp-661) | <1 0 1> | <0 1 1> | 269.9 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 295.0 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 262.2 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 118.1 |
BaF2 (mp-1029) | <1 1 0> | <1 0 1> | 272.6 |
GaN (mp-804) | <1 0 0> | <0 1 0> | 117.8 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 131.1 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 229.5 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 262.2 |
SiO2 (mp-6930) | <1 1 1> | <0 1 1> | 202.4 |
KCl (mp-23193) | <1 0 0> | <1 -1 0> | 120.1 |
KCl (mp-23193) | <1 1 0> | <1 -1 1> | 275.8 |
DyScO3 (mp-31120) | <0 0 1> | <1 -1 1> | 275.8 |
DyScO3 (mp-31120) | <1 1 1> | <1 1 0> | 203.1 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 196.7 |
InAs (mp-20305) | <1 1 0> | <1 0 1> | 272.6 |
CdS (mp-672) | <1 0 0> | <0 1 1> | 202.4 |
CdS (mp-672) | <1 1 0> | <0 1 0> | 294.6 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 65.6 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 163.9 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 131.1 |
YVO4 (mp-19133) | <1 1 0> | <0 0 1> | 65.6 |
Te2Mo (mp-602) | <0 0 1> | <1 0 0> | 177.2 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 163.9 |
Te2Mo (mp-602) | <1 1 1> | <0 0 1> | 98.3 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 262.2 |
Ag (mp-124) | <1 1 0> | <0 1 1> | 202.4 |
BN (mp-984) | <0 0 1> | <0 1 0> | 294.6 |
BN (mp-984) | <1 0 0> | <0 0 1> | 360.6 |
BN (mp-984) | <1 0 1> | <0 0 1> | 262.2 |
BN (mp-984) | <1 1 0> | <0 1 0> | 294.6 |
LiNbO3 (mp-3731) | <1 0 0> | <0 1 0> | 294.6 |
MoS2 (mp-1434) | <0 0 1> | <1 1 0> | 203.1 |
LiGaO2 (mp-5854) | <0 1 0> | <1 0 0> | 236.2 |
CdTe (mp-406) | <1 0 0> | <1 0 0> | 177.2 |
SiC (mp-7631) | <0 0 1> | <1 -1 0> | 240.2 |
LiTaO3 (mp-3666) | <1 0 0> | <0 0 1> | 295.0 |
MgO (mp-1265) | <1 0 0> | <1 -1 0> | 180.1 |
MgO (mp-1265) | <1 1 0> | <1 0 0> | 177.2 |
TiO2 (mp-2657) | <0 0 1> | <1 -1 1> | 275.8 |
TiO2 (mp-2657) | <1 0 0> | <0 1 0> | 294.6 |
TiO2 (mp-2657) | <1 0 1> | <1 -1 1> | 206.9 |
TiO2 (mp-2657) | <1 1 0> | <0 0 1> | 262.2 |
TiO2 (mp-2657) | <1 1 1> | <0 0 1> | 229.5 |
C (mp-66) | <1 0 0> | <0 0 1> | 262.2 |
C (mp-66) | <1 1 0> | <0 0 1> | 229.5 |
Mg (mp-153) | <0 0 1> | <1 1 0> | 203.1 |
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 |
---|---|---|---|
Li7W5O16 (mp-771579) | 0.3185 | 0.058 | 3 |
CaMn2O4 (mvc-5764) | 0.3519 | 0.122 | 3 |
Ca(MoO2)2 (mvc-6227) | 0.3025 | 0.222 | 3 |
Ca(NiO2)2 (mvc-10075) | 0.3353 | 0.078 | 3 |
CaMn2O4 (mvc-5849) | 0.3490 | 0.127 | 3 |
Li4V5Sb3O16 (mp-775960) | 0.2666 | 0.092 | 4 |
Li4Ni5Sb3O16 (mp-762510) | 0.2693 | 0.056 | 4 |
Li4Cr3Co5O16 (mp-770878) | 0.2944 | 0.098 | 4 |
Li4Fe5Sb3O16 (mp-770140) | 0.2609 | 0.040 | 4 |
Li4Ti5Nb3O16 (mp-772157) | 0.2731 | 0.112 | 4 |
Si3N4 (mp-641539) | 0.5062 | 0.288 | 2 |
Ge3N4 (mp-641541) | 0.4927 | 0.208 | 2 |
Mn3N4 (mp-1080204) | 0.5264 | 0.073 | 2 |
Cr3N4 (mp-1014358) | 0.5027 | 0.227 | 2 |
Fe3O4 (mp-650112) | 0.5241 | 0.057 | 2 |
Li4Fe2Co3Te3O16 (mp-767200) | 0.2156 | 0.094 | 5 |
Li4Fe2Ni3Te3O16 (mp-779164) | 0.2048 | 0.090 | 5 |
Li4V2Fe3Sb3O16 (mp-777892) | 0.2139 | 0.140 | 5 |
Li4Nb3Cr2Fe3O16 (mp-765948) | 0.1529 | 0.870 | 5 |
Li3MnFeCo(PO4)3 (mp-764931) | 0.7290 | 0.015 | 6 |
Li3MnFeCo(PO4)3 (mp-764809) | 0.7153 | 0.015 | 6 |
Li3MnFeCo(PO4)3 (mp-764869) | 0.7247 | 0.032 | 6 |
Li3MnFeCo(PO4)3 (mp-764707) | 0.7288 | 0.035 | 6 |
Li3MnFeCo(PO4)3 (mp-764870) | 0.7285 | 0.661 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesCr: 3.7 eVNi: 6.2 eV |
PseudopotentialsVASP PAW: Li_sv Cr_pv Ni_pv Te O |
Final Energy/Atom-5.6789 eV |
Corrected Energy-180.7628 eV
-180.7628 eV = -159.0082 eV (uncorrected energy) - 11.2366 eV (MP Anion Correction) - 10.5180 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)