Final Magnetic Moment3.004 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-2.103 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.054 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. |
Density4.26 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToV2Ni3O8 + Li3VO4 + Ni |
Band Gap1.711 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 MauguinP2/m [10] |
Hall-P 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] |
---|---|---|---|
GaAs (mp-2534) | <1 1 0> | <1 1 1> | 139.1 |
GaAs (mp-2534) | <1 1 1> | <0 1 0> | 171.9 |
BaF2 (mp-1029) | <1 0 0> | <1 0 -1> | 159.2 |
BaF2 (mp-1029) | <1 1 0> | <0 1 0> | 221.0 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 136.0 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 196.4 |
LaAlO3 (mp-2920) | <1 0 0> | <0 0 1> | 287.0 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 121.6 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 152.0 |
GaN (mp-804) | <1 0 1> | <0 1 0> | 171.9 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 167.2 |
GaN (mp-804) | <1 1 1> | <1 0 1> | 123.1 |
AlN (mp-661) | <0 0 1> | <1 0 -1> | 176.8 |
AlN (mp-661) | <1 0 0> | <1 0 -1> | 141.5 |
AlN (mp-661) | <1 0 1> | <1 1 0> | 86.6 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 136.0 |
AlN (mp-661) | <1 1 1> | <1 1 1> | 139.1 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 45.3 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 136.0 |
SiO2 (mp-6930) | <1 0 1> | <1 0 1> | 172.3 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 287.0 |
SiO2 (mp-6930) | <1 1 1> | <0 1 0> | 221.0 |
CeO2 (mp-20194) | <1 0 0> | <1 0 -1> | 141.5 |
CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 212.8 |
CeO2 (mp-20194) | <1 1 1> | <1 0 0> | 106.4 |
KCl (mp-23193) | <1 0 0> | <1 0 -1> | 159.2 |
KCl (mp-23193) | <1 1 0> | <0 1 0> | 221.0 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 136.0 |
InAs (mp-20305) | <1 1 0> | <0 1 0> | 221.0 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 136.0 |
GaAs (mp-2534) | <1 0 0> | <0 1 0> | 171.9 |
ZnSe (mp-1190) | <1 1 1> | <0 1 0> | 171.9 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 -1> | 141.5 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 1> | 115.3 |
KTaO3 (mp-3614) | <1 1 1> | <0 1 0> | 147.3 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 0> | 231.0 |
DyScO3 (mp-31120) | <0 1 0> | <1 1 1> | 208.6 |
DyScO3 (mp-31120) | <0 1 1> | <0 1 0> | 270.1 |
DyScO3 (mp-31120) | <1 0 0> | <1 1 0> | 231.0 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 1> | 320.0 |
DyScO3 (mp-31120) | <1 1 0> | <1 1 1> | 312.9 |
InAs (mp-20305) | <1 0 0> | <1 0 -1> | 159.2 |
CdS (mp-672) | <0 0 1> | <1 0 1> | 123.1 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 136.0 |
CdS (mp-672) | <1 0 1> | <0 1 0> | 98.2 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 256.8 |
LiF (mp-1138) | <1 1 1> | <1 1 -1> | 30.3 |
ZnSe (mp-1190) | <1 0 0> | <0 1 0> | 171.9 |
ZnSe (mp-1190) | <1 1 0> | <1 1 1> | 139.1 |
Te2W (mp-22693) | <0 0 1> | <1 0 -1> | 194.5 |
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 |
---|---|---|---|
Li3Co11O14 (mp-761816) | 0.1825 | 0.271 | 3 |
Li11Ni13O24 (mp-763807) | 0.1650 | 0.010 | 3 |
Li3Co13O16 (mp-868302) | 0.1809 | 0.087 | 3 |
Li3FeO4 (mp-764163) | 0.1954 | 0.056 | 3 |
Li5Fe11O16 (mp-768075) | 0.1861 | 0.020 | 3 |
Li2FeNiO4 (mp-773326) | 0.1434 | 0.469 | 4 |
Li2TiVO4 (mp-763993) | 0.1421 | 0.029 | 4 |
Li2VNiO4 (mp-767023) | 0.0405 | 0.054 | 4 |
Li2VCoO4 (mp-773359) | 0.0896 | 0.058 | 4 |
Li2TiFeO4 (mp-772244) | 0.1403 | 0.046 | 4 |
LiTe3 (mp-27466) | 0.2692 | 0.009 | 2 |
Bi2Te3 (mp-568390) | 0.3594 | 0.248 | 2 |
In2Se3 (mp-1068548) | 0.3410 | 0.530 | 2 |
In2Se3 (mp-20830) | 0.3498 | 0.530 | 2 |
Sb2Te3 (mp-1080789) | 0.3086 | 0.129 | 2 |
Na6MnNi3(SbO6)2 (mp-1094109) | 0.5289 | 0.139 | 5 |
Hg (mp-982872) | 0.4952 | 0.020 | 1 |
Sb (mp-632286) | 0.4262 | 0.059 | 1 |
Te (mp-570459) | 0.4770 | 0.044 | 1 |
Te (mp-10654) | 0.5470 | 0.047 | 1 |
Te (mp-105) | 0.4172 | 0.047 | 1 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesV: 3.25 eVNi: 6.2 eV |
PseudopotentialsVASP PAW: Li_sv V_pv Ni_pv O |
Final Energy/Atom-6.0804 eV |
Corrected Energy-55.2981 eV
-55.2981 eV = -48.6429 eV (uncorrected energy) - 3.8460 eV (MP Advanced Correction) - 2.8092 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)