Final Magnetic Moment3.718 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-1.809 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.071 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. |
Density4.52 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLi2MnO3 + CuO |
Band Gap0.000 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 MauguinI4m2 [119] |
HallI 4 2 |
Point Group42m |
Crystal Systemtetragonal |
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] |
---|---|---|---|
AlN (mp-661) | <1 0 0> | <0 0 1> | 291.7 |
AlN (mp-661) | <1 1 1> | <1 1 0> | 196.6 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 34.3 |
GaN (mp-804) | <1 1 0> | <1 0 1> | 310.1 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 274.6 |
SiO2 (mp-6930) | <0 0 1> | <1 0 1> | 348.9 |
LaAlO3 (mp-2920) | <0 0 1> | <1 0 1> | 348.9 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 171.6 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 308.9 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 154.4 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 223.1 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 205.9 |
AlN (mp-661) | <1 1 0> | <1 1 0> | 294.9 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 154.4 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 120.1 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 85.8 |
GaAs (mp-2534) | <1 1 0> | <1 0 0> | 139.0 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 171.6 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 154.4 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 240.2 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 343.2 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 205.9 |
Te2W (mp-22693) | <0 0 1> | <1 0 1> | 271.3 |
Te2W (mp-22693) | <0 1 0> | <1 0 1> | 155.1 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 274.6 |
YVO4 (mp-19133) | <1 0 0> | <1 0 1> | 271.3 |
YVO4 (mp-19133) | <1 0 1> | <1 0 1> | 271.3 |
YVO4 (mp-19133) | <1 1 0> | <0 0 1> | 257.4 |
SiO2 (mp-6930) | <1 0 0> | <1 0 1> | 116.3 |
SiO2 (mp-6930) | <1 0 1> | <1 1 0> | 147.5 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 85.8 |
TePb (mp-19717) | <1 1 0> | <1 0 1> | 310.1 |
Te2Mo (mp-602) | <1 0 0> | <0 0 1> | 326.1 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 0> | 98.3 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 137.3 |
Ag (mp-124) | <1 1 0> | <1 1 0> | 49.2 |
Ag (mp-124) | <1 1 1> | <1 1 0> | 245.8 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 34.3 |
ZnSe (mp-1190) | <1 1 0> | <1 0 0> | 139.0 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 171.6 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 274.6 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 17.2 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 69.5 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 85.8 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 188.8 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 17.2 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 49.2 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 85.8 |
Te2W (mp-22693) | <0 1 1> | <0 0 1> | 291.7 |
BN (mp-984) | <0 0 1> | <0 0 1> | 223.1 |
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 |
---|---|---|---|
Ba2NF (mp-676643) | 0.0956 | 0.053 | 3 |
LiMnO2 (mp-37620) | 0.0461 | 0.014 | 3 |
LiZnO2 (mp-760408) | 0.0692 | 0.076 | 3 |
LiMnO2 (mp-694850) | 0.0479 | 0.014 | 3 |
TlBiS2 (mp-36946) | 0.1556 | 0.121 | 3 |
Li5V5(FeO6)2 (mp-773995) | 0.2025 | 0.051 | 4 |
Li2MnFeO4 (mp-775105) | 0.1476 | 0.023 | 4 |
Li2FeNiO4 (mp-765813) | 0.1189 | 0.003 | 4 |
Li2TiCo2O5 (mp-769648) | 0.2027 | 0.231 | 4 |
Li2CuNiO4 (mp-849680) | 0.1367 | 0.015 | 4 |
Te2Au (mp-1662) | 0.4166 | 0.018 | 2 |
NaTe3 (mp-28478) | 0.4432 | 0.000 | 2 |
LiTe3 (mp-27466) | 0.3253 | 0.009 | 2 |
Sb2Te3 (mp-1080789) | 0.4091 | 0.129 | 2 |
Te2Au (mp-567525) | 0.4143 | 0.018 | 2 |
Na6MnNi3(SbO6)2 (mp-1094109) | 0.5569 | 0.139 | 5 |
Hg (mp-982872) | 0.6174 | 0.020 | 1 |
Sb (mp-632286) | 0.4627 | 0.059 | 1 |
Bi (mp-567379) | 0.6302 | 0.059 | 1 |
Te (mp-570459) | 0.4611 | 0.044 | 1 |
Te (mp-105) | 0.4983 | 0.047 | 1 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesMn: 3.9 eV |
PseudopotentialsVASP PAW: Li_sv Mn_pv Cu_pv O |
Final Energy/Atom-5.8565 eV |
Corrected Energy-51.2682 eV
Uncorrected energy = -46.8522 eV
Composition-based energy adjustment (-0.687 eV/atom x 4.0 atoms) = -2.7480 eV
Composition-based energy adjustment (-1.668 eV/atom x 1.0 atoms) = -1.6680 eV
Corrected energy = -51.2682 eV
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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)