Final Magnetic Moment0.060 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-0.855 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.072 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. |
Density4.46 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToNi9S8 + Ni3S2 + 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 MauguinP3m1 [164] |
Hall-P 3 2" |
Point Group3m |
Crystal Systemtrigonal |
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] |
---|---|---|---|---|
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 0.000 | 35.3 |
WS2 (mp-224) | <0 0 1> | <0 0 1> | 0.000 | 35.3 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 0.000 | 152.8 |
TePb (mp-19717) | <1 1 1> | <0 0 1> | 0.004 | 223.3 |
Mg (mp-153) | <0 0 1> | <0 0 1> | 0.007 | 35.3 |
PbS (mp-21276) | <1 1 1> | <0 0 1> | 0.007 | 188.1 |
NaCl (mp-22862) | <1 1 1> | <0 0 1> | 0.010 | 223.3 |
PbS (mp-21276) | <1 1 0> | <1 1 0> | 0.011 | 152.2 |
C (mp-48) | <1 1 1> | <1 1 0> | 0.013 | 304.5 |
CdWO4 (mp-19387) | <0 0 1> | <1 1 0> | 0.015 | 152.2 |
GdScO3 (mp-5690) | <0 1 0> | <0 0 1> | 0.017 | 176.3 |
ZrO2 (mp-2858) | <1 0 -1> | <1 0 1> | 0.021 | 324.0 |
Mg (mp-153) | <1 0 1> | <1 0 0> | 0.026 | 131.8 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 1> | 0.027 | 274.1 |
LiAlO2 (mp-3427) | <1 1 0> | <0 0 1> | 0.028 | 47.0 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 0.030 | 152.8 |
BaTiO3 (mp-5986) | <1 0 0> | <1 1 0> | 0.031 | 152.2 |
MgO (mp-1265) | <1 1 0> | <1 1 0> | 0.032 | 76.1 |
C (mp-48) | <0 0 1> | <0 0 1> | 0.034 | 47.0 |
LiGaO2 (mp-5854) | <1 1 1> | <0 0 1> | 0.034 | 223.3 |
SrTiO3 (mp-4651) | <1 0 0> | <0 0 1> | 0.035 | 176.3 |
TbScO3 (mp-31119) | <0 1 0> | <0 0 1> | 0.037 | 176.3 |
Te2W (mp-22693) | <1 1 0> | <1 0 1> | 0.038 | 224.3 |
NdGaO3 (mp-3196) | <0 1 1> | <0 0 1> | 0.038 | 105.8 |
NdGaO3 (mp-3196) | <0 0 1> | <0 0 1> | 0.038 | 246.8 |
CdWO4 (mp-19387) | <1 0 1> | <1 0 0> | 0.039 | 43.9 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 0.039 | 152.8 |
BaTiO3 (mp-5986) | <1 1 0> | <1 1 1> | 0.040 | 119.5 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 0.043 | 109.9 |
LiGaO2 (mp-5854) | <0 0 1> | <1 0 1> | 0.044 | 224.3 |
LiGaO2 (mp-5854) | <0 1 1> | <1 0 1> | 0.045 | 299.0 |
Ag (mp-124) | <1 1 1> | <1 0 0> | 0.046 | 241.7 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 0.047 | 141.0 |
Ni (mp-23) | <1 0 0> | <1 1 1> | 0.048 | 159.3 |
ZnO (mp-2133) | <1 1 0> | <1 0 0> | 0.049 | 329.6 |
CdS (mp-672) | <1 1 0> | <1 0 0> | 0.051 | 351.6 |
Al (mp-134) | <1 0 0> | <1 0 1> | 0.051 | 274.1 |
CsI (mp-614603) | <1 1 1> | <0 0 1> | 0.051 | 105.8 |
YAlO3 (mp-3792) | <1 0 0> | <1 0 1> | 0.053 | 199.4 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 0.055 | 114.2 |
InP (mp-20351) | <1 1 0> | <1 1 0> | 0.057 | 152.2 |
Ga2O3 (mp-886) | <1 0 0> | <1 0 0> | 0.057 | 109.9 |
SiO2 (mp-6930) | <1 0 0> | <1 0 1> | 0.060 | 224.3 |
WS2 (mp-224) | <1 1 0> | <0 0 1> | 0.060 | 317.3 |
Te2W (mp-22693) | <1 0 1> | <1 1 1> | 0.060 | 199.2 |
CdS (mp-672) | <1 1 1> | <1 0 0> | 0.064 | 263.7 |
CaCO3 (mp-3953) | <0 0 1> | <0 0 1> | 0.065 | 152.8 |
Ga2O3 (mp-886) | <0 1 0> | <1 0 0> | 0.065 | 285.7 |
CdWO4 (mp-19387) | <0 1 1> | <0 0 1> | 0.065 | 282.1 |
GaSe (mp-1943) | <1 0 1> | <1 0 1> | 0.070 | 274.1 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
120 | 60 | 51 | 4 | 0 | 0 |
60 | 120 | 51 | -4 | 0 | 0 |
51 | 51 | 79 | 0 | 0 | 0 |
4 | -4 | 0 | 14 | 0 | 0 |
0 | 0 | 0 | 0 | 14 | 4 |
0 | 0 | 0 | 0 | 4 | 30 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
13 | -4.3 | -5.6 | -4.8 | 0 | 0 |
-4.3 | 13 | -5.6 | 4.8 | 0 | 0 |
-5.6 | -5.6 | 19.9 | 0 | 0 | 0 |
-4.8 | 4.8 | 0 | 75.1 | 0 | 0 |
0 | 0 | 0 | 0 | 75.1 | -9.6 |
0 | 0 | 0 | 0 | -9.6 | 34.6 |
Shear Modulus GV22 GPa |
Bulk Modulus KV71 GPa |
Shear Modulus GR19 GPa |
Bulk Modulus KR67 GPa |
Shear Modulus GVRH20 GPa |
Bulk Modulus KVRH69 GPa |
Elastic Anisotropy0.93 |
Poisson's Ratio0.37 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Zr(CuP)2 (mp-8219) | 0.1473 | 0.000 | 3 |
Eu(ZnP)2 (mp-1069383) | 0.1335 | 0.000 | 3 |
U(CuAs)2 (mp-1069723) | 0.1149 | 0.094 | 3 |
Eu(ZnSb)2 (mp-1069042) | 0.1410 | 0.000 | 3 |
Nd2TeS2 (mp-10933) | 0.1382 | 0.000 | 3 |
Li6Mn(FeO3)2 (mp-764386) | 0.4243 | 0.040 | 4 |
LiFeCuS2 (mp-755288) | 0.4271 | 0.262 | 4 |
Sm2O3 (mp-10733) | 0.1606 | 0.062 | 2 |
Pm2O3 (mp-547622) | 0.1515 | 0.035 | 2 |
Pr2O3 (mp-2063) | 0.1585 | 0.026 | 2 |
Nd2O3 (mp-2763) | 0.1577 | 0.030 | 2 |
Th2N3 (mp-1940) | 0.1331 | 0.118 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Li_sv Ni_pv S |
Final Energy/Atom-4.9376 eV |
Corrected Energy-25.6942 eV
Uncorrected energy = -24.6882 eV
Composition-based energy adjustment (-0.503 eV/atom x 2.0 atoms) = -1.0060 eV
Corrected energy = -25.6942 eV
|
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)