Final Magnetic Moment2.001 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-1.190 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.039 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. |
Density4.59 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLiNiO2 + Li(NiO2)2 |
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 MauguinC2/m [12] |
Hall-C 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%)
Select an element to display a spectrum averaged over all sites of that element in the structure.
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Download spectra for every symmetrically equivalent absorption site in the structure.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 1 0> | 240.6 |
AlN (mp-661) | <0 0 1> | <0 1 0> | 144.4 |
AlN (mp-661) | <1 0 0> | <1 1 -1> | 111.6 |
AlN (mp-661) | <1 0 1> | <0 1 0> | 72.2 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 213.8 |
AlN (mp-661) | <1 1 1> | <0 1 0> | 144.4 |
CeO2 (mp-20194) | <1 0 0> | <1 1 -1> | 334.8 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 299.4 |
GaAs (mp-2534) | <1 0 0> | <1 0 -1> | 100.7 |
GaAs (mp-2534) | <1 1 0> | <1 0 1> | 141.5 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 88.1 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 42.8 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 213.8 |
SiO2 (mp-6930) | <1 1 1> | <1 0 1> | 212.2 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 -1> | 223.2 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 1> | 141.5 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 171.1 |
InAs (mp-20305) | <1 0 0> | <1 0 -1> | 151.0 |
ZnSe (mp-1190) | <1 0 0> | <1 0 -1> | 100.7 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 0> | 216.5 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 1> | 298.9 |
CdS (mp-672) | <1 0 0> | <1 1 1> | 224.2 |
CdS (mp-672) | <1 0 1> | <1 0 0> | 132.2 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 85.5 |
Te2W (mp-22693) | <0 0 1> | <1 1 0> | 200.8 |
YVO4 (mp-19133) | <1 1 0> | <0 1 0> | 264.6 |
YVO4 (mp-19133) | <1 1 1> | <0 1 0> | 168.4 |
Te2Mo (mp-602) | <0 0 1> | <0 1 0> | 264.6 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 85.5 |
GaSe (mp-1943) | <1 0 1> | <0 1 0> | 264.6 |
BN (mp-984) | <0 0 1> | <1 0 0> | 44.1 |
BN (mp-984) | <1 0 1> | <0 1 0> | 120.3 |
BN (mp-984) | <1 1 1> | <0 1 1> | 98.1 |
LiNbO3 (mp-3731) | <1 0 0> | <1 1 0> | 150.6 |
LiNbO3 (mp-3731) | <1 0 1> | <1 1 0> | 150.6 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 1 0> | 288.7 |
MoS2 (mp-1434) | <1 0 0> | <0 1 0> | 264.6 |
Al (mp-134) | <1 0 0> | <0 1 0> | 216.5 |
Al (mp-134) | <1 1 0> | <1 1 1> | 298.9 |
GaN (mp-804) | <0 0 1> | <0 1 0> | 192.5 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 132.2 |
GaN (mp-804) | <1 0 1> | <0 1 0> | 240.6 |
GaN (mp-804) | <1 1 1> | <1 1 1> | 149.4 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 213.8 |
SiO2 (mp-6930) | <1 1 0> | <1 0 1> | 141.5 |
DyScO3 (mp-31120) | <0 1 0> | <0 1 0> | 264.6 |
DyScO3 (mp-31120) | <0 1 1> | <0 1 0> | 264.6 |
DyScO3 (mp-31120) | <1 1 1> | <0 0 1> | 299.4 |
InAs (mp-20305) | <1 1 0> | <1 0 1> | 212.2 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 128.3 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
130 | 37 | 36 | 0 | 4 | 0 |
37 | 264 | 60 | 0 | -0 | 0 |
36 | 60 | 245 | 0 | 1 | 0 |
0 | 0 | 0 | 61 | 0 | 15 |
4 | -0 | 1 | 0 | 35 | 0 |
0 | 0 | 0 | 15 | 0 | 23 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
8.2 | -0.9 | -1 | 0 | -0.9 | 0 |
-0.9 | 4.1 | -0.9 | 0 | 0.1 | 0 |
-1 | -0.9 | 4.4 | 0 | 0 | 0 |
0 | 0 | 0 | 19.5 | 0 | -12.6 |
-0.9 | 0.1 | 0 | 0 | 28.9 | 0 |
0 | 0 | 0 | -12.6 | 0 | 51.6 |
Shear Modulus GV57 GPa |
Bulk Modulus KV101 GPa |
Shear Modulus GR40 GPa |
Bulk Modulus KR89 GPa |
Shear Modulus GVRH49 GPa |
Bulk Modulus KVRH95 GPa |
Elastic Anisotropy2.38 |
Poisson's Ratio0.28 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Li2V3O6 (mp-762271) | 0.2474 | 0.054 | 3 |
Li3V7O12 (mp-762285) | 0.2460 | 0.082 | 3 |
Li7(NiO2)10 (mp-767858) | 0.2078 | 0.032 | 3 |
Li2(CoO2)3 (mp-764999) | 0.1988 | 0.160 | 3 |
Li2(FeO2)3 (mp-763691) | 0.1441 | 0.125 | 3 |
Li2V(FeO3)2 (mp-762760) | 0.1880 | 0.141 | 4 |
Li4Mn3Cr3O12 (mp-780214) | 0.1735 | 0.044 | 4 |
Li4Cr3(FeO4)3 (mp-780090) | 0.1711 | 1.141 | 4 |
Li2Al2FeO6 (mp-770845) | 0.1889 | 0.072 | 4 |
Li4V3Cr3O12 (mp-850080) | 0.1776 | 0.055 | 4 |
Ni6O7 (mp-767815) | 0.3478 | 0.057 | 2 |
Ni5O6 (mp-782702) | 0.3799 | 0.041 | 2 |
V6C5 (mp-28731) | 0.2530 | 0.000 | 2 |
Nb6C5 (mp-2760) | 0.3173 | 0.000 | 2 |
Ni6Cl7 (mp-1022720) | 0.3285 | 0.376 | 2 |
Li6Mn3Cr2Fe3O16 (mp-861553) | 0.4272 | 0.882 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesNi: 6.2 eV |
PseudopotentialsVASP PAW: Li_sv Ni_pv O |
Final Energy/Atom-4.8387 eV |
Corrected Energy-63.9309 eV
-63.9309 eV = -53.2252 eV (uncorrected energy) - 6.4920 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)