material

LiNiS2

ID:

mp-754727

DOI:

10.17188/1289534


Material Details

Final Magnetic Moment
1.052 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.

Magnetic Ordering
FM
Formation Energy / Atom
-0.949 eV

Calculated formation energy from the elements normalized to per atom in the unit cell.

Energy Above Hull / Atom
0.091 eV

The 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.

Density
3.68 g/cm3

The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%)

Decomposes To
NiS2 + Ni3S4 + Li2S
Band Gap
0.000 eV

In 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.

Space Group

Hermann Mauguin
P2/c [13]
Hall
-P 2yc
Point Group
2/m
Crystal System
monoclinic
We have not yet calculated a detailed bandstructure for this material

X-Ray Diffraction

    Select radiation source:
  • Cu
  • Ag
  • Mo
  • Fe

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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
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
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
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 GV
34 GPa
Bulk Modulus KV
68 GPa
Shear Modulus GR
32 GPa
Bulk Modulus KR
65 GPa
Shear Modulus GVRH
33 GPa
Bulk Modulus KVRH
67 GPa
Elastic Anisotropy
0.41
Poisson's Ratio
0.29

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Li8Mn3CrO12 (mp-765119) 0.4033 0.093 4
Li8MnCr3O12 (mp-766919) 0.4753 0.099 4
Li8Mn(FeO4)3 (mp-766973) 0.4086 0.071 4
Li8TiMn3O12 (mp-767679) 0.4781 0.088 4
Li8Cr(FeO4)3 (mp-767681) 0.4092 0.099 4
BiTe3 (mp-35216) 0.3500 0.200 2
FeS (mp-849057) 0.3435 0.280 2
MoN (mp-2811) 0.2855 0.000 2
FeO (mp-756436) 0.3099 0.076 2
FeO (mp-849689) 0.3014 0.077 2
NiMoP2 (mp-10208) 0.1888 0.000 3
CoMoP2 (mp-1025557) 0.1921 0.000 3
LiCrS2 (mp-4226) 0.2297 0.000 3
LiCoS2 (mp-753946) 0.1572 0.011 3
LiFeS2 (mp-756094) 0.0833 0.116 3
Xe (mp-979286) 0.6952 0.006 1
Bi (mp-567379) 0.6590 0.063 1
Bi (mp-23152) 0.7302 0.000 1
Na (mp-999501) 0.5169 0.129 1
Te (mp-570459) 0.5987 0.041 1
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
None
U Values
--
Pseudopotentials
VASP PAW: Li_sv Ni_pv S
Final Energy/Atom
-4.6037 eV
Corrected Energy
-39.4834 eV
-39.4834 eV = -36.8296 eV (uncorrected energy) - 2.6538 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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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)