Final Magnetic Moment0.006 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingNM |
Formation Energy / Atom-0.952 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.091 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. |
Density3.68 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToNiS2 + Ni3S4 + Li2S |
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 MauguinP2/c [13] |
Hall-P 2yc |
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 | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
BN (mp-984) | <0 0 1> | <1 0 0> | 0.001 | 142.3 |
ZnO (mp-2133) | <0 0 1> | <1 0 0> | 0.001 | 122.0 |
TbScO3 (mp-31119) | <0 0 1> | <0 0 1> | 0.001 | 157.8 |
MoSe2 (mp-1634) | <1 1 0> | <0 0 1> | 0.004 | 177.5 |
LiNbO3 (mp-3731) | <0 0 1> | <1 0 0> | 0.006 | 142.3 |
KCl (mp-23193) | <1 1 1> | <1 0 0> | 0.008 | 142.3 |
ZrO2 (mp-2858) | <0 1 1> | <0 1 0> | 0.008 | 273.4 |
CdWO4 (mp-19387) | <1 1 0> | <0 1 0> | 0.012 | 205.0 |
SiC (mp-8062) | <1 1 1> | <1 0 0> | 0.014 | 264.3 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 0.017 | 98.6 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 0.020 | 157.8 |
LiGaO2 (mp-5854) | <0 0 1> | <0 1 0> | 0.021 | 307.6 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 0.023 | 118.4 |
Al2O3 (mp-1143) | <0 0 1> | <1 0 1> | 0.023 | 198.4 |
Al (mp-134) | <1 0 0> | <0 0 1> | 0.024 | 98.6 |
Al (mp-134) | <1 1 1> | <0 1 0> | 0.025 | 170.9 |
LiGaO2 (mp-5854) | <1 1 0> | <0 0 1> | 0.028 | 335.4 |
LiGaO2 (mp-5854) | <1 0 1> | <1 0 1> | 0.028 | 226.8 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 0.028 | 98.6 |
Fe2O3 (mp-24972) | <1 0 1> | <0 0 1> | 0.035 | 295.9 |
LiTaO3 (mp-3666) | <0 0 1> | <1 0 0> | 0.037 | 142.3 |
MoSe2 (mp-1634) | <1 1 1> | <0 0 1> | 0.043 | 177.5 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 0.047 | 98.6 |
KTaO3 (mp-3614) | <1 1 1> | <0 1 0> | 0.048 | 170.9 |
GdScO3 (mp-5690) | <0 0 1> | <0 0 1> | 0.050 | 157.8 |
Ga2O3 (mp-886) | <1 1 1> | <0 0 1> | 0.050 | 256.5 |
SiC (mp-11714) | <1 0 0> | <0 0 1> | 0.051 | 157.8 |
DyScO3 (mp-31120) | <1 0 0> | <0 1 0> | 0.052 | 136.7 |
LaAlO3 (mp-2920) | <1 0 0> | <1 0 1> | 0.053 | 141.7 |
CdS (mp-672) | <1 1 0> | <0 1 1> | 0.053 | 197.3 |
YAlO3 (mp-3792) | <0 0 1> | <1 0 0> | 0.058 | 223.6 |
LiGaO2 (mp-5854) | <0 1 0> | <1 1 1> | 0.063 | 133.2 |
TiO2 (mp-390) | <1 1 0> | <1 0 1> | 0.063 | 311.8 |
SiC (mp-7631) | <1 0 1> | <0 0 1> | 0.064 | 236.7 |
C (mp-48) | <0 0 1> | <1 0 1> | 0.065 | 141.7 |
NaCl (mp-22862) | <1 0 0> | <0 0 1> | 0.071 | 98.6 |
GaTe (mp-542812) | <1 0 1> | <1 0 1> | 0.075 | 198.4 |
KCl (mp-23193) | <1 0 0> | <1 0 1> | 0.076 | 283.5 |
GaSe (mp-1943) | <0 0 1> | <1 1 1> | 0.078 | 88.8 |
GaN (mp-804) | <1 1 1> | <1 0 1> | 0.080 | 368.5 |
Fe3O4 (mp-19306) | <1 0 0> | <0 0 1> | 0.080 | 295.9 |
TbScO3 (mp-31119) | <1 0 0> | <0 1 0> | 0.081 | 136.7 |
ZrO2 (mp-2858) | <1 1 0> | <1 0 1> | 0.085 | 283.5 |
PbS (mp-21276) | <1 1 0> | <1 0 0> | 0.086 | 101.6 |
GaSe (mp-1943) | <1 1 0> | <1 1 0> | 0.093 | 119.3 |
GdScO3 (mp-5690) | <0 1 0> | <1 1 0> | 0.096 | 357.9 |
WSe2 (mp-1821) | <1 0 1> | <1 1 1> | 0.096 | 310.8 |
Al2O3 (mp-1143) | <1 0 1> | <1 0 0> | 0.098 | 264.3 |
C (mp-66) | <1 0 0> | <1 0 0> | 0.099 | 243.9 |
CaF2 (mp-2741) | <1 1 1> | <1 1 0> | 0.101 | 159.0 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
85 | 41 | 44 | 0 | 1 | 0 |
41 | 132 | 47 | 0 | 3 | 0 |
44 | 47 | 135 | 0 | -4 | 0 |
0 | 0 | 0 | 43 | 0 | 4 |
1 | 3 | -4 | 0 | 27 | 0 |
0 | 0 | 0 | 4 | 0 | 26 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
15.3 | -3.3 | -3.8 | 0 | -0.6 | 0 |
-3.3 | 9.4 | -2.3 | 0 | -1.3 | 0 |
-3.8 | -2.3 | 9.5 | 0 | 1.7 | 0 |
0 | 0 | 0 | 23.3 | 0 | -3.3 |
-0.6 | -1.3 | 1.7 | 0 | 37 | 0 |
0 | 0 | 0 | -3.3 | 0 | 38.6 |
Shear Modulus GV34 GPa |
Bulk Modulus KV68 GPa |
Shear Modulus GR32 GPa |
Bulk Modulus KR65 GPa |
Shear Modulus GVRH33 GPa |
Bulk Modulus KVRH67 GPa |
Elastic Anisotropy0.41 |
Poisson's Ratio0.29 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
LiFeS2 (mp-756094) | 0.0828 | 0.110 | 3 |
CoMoP2 (mp-1025557) | 0.2264 | 0.000 | 3 |
LiCrS2 (mp-4226) | 0.2238 | 0.000 | 3 |
NiMoP2 (mp-10208) | 0.2194 | 0.000 | 3 |
NiP2W (mp-1086669) | 0.2237 | 0.000 | 3 |
Li8Cr(FeO4)3 (mp-767681) | 0.5140 | 1.300 | 4 |
Li8TiMn3O12 (mp-767679) | 0.5171 | 0.088 | 4 |
Li8Mn(FeO4)3 (mp-766973) | 0.5263 | 0.073 | 4 |
Li8MnCr3O12 (mp-766919) | 0.5289 | 0.112 | 4 |
Li8Mn3CrO12 (mp-765119) | 0.5132 | 0.107 | 4 |
FeO (mp-849689) | 0.4426 | 0.104 | 2 |
FeS (mp-849057) | 0.4365 | 0.272 | 2 |
CrSe (mp-573448) | 0.4458 | 0.137 | 2 |
FeO (mp-756436) | 0.3846 | 0.116 | 2 |
NdO (mp-754197) | 0.4363 | 0.105 | 2 |
Na (mp-999501) | 0.7262 | 0.116 | 1 |
Bi (mp-567379) | 0.6576 | 0.062 | 1 |
Bi (mp-1096851) | 0.7469 | 0.099 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Li_sv Ni_pv S |
Final Energy/Atom-4.6113 eV |
Corrected Energy-39.5439 eV
-39.5439 eV = -36.8900 eV (uncorrected energy) - 2.6538 eV (MP Anion Correction)
|
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)