material

Li(NiS)2
ID:

mp-755570
DOI:

10.17188/1290088

Material Details

Final Magnetic Moment
0.060 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.
Magnetic Ordering
NM
Formation Energy / Atom
-0.855 eV

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

Energy Above Hull / Atom
0.072 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
4.46 g/cm3

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

Decomposes To
Ni9S8 + Ni3S2 + 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
P3m1 [164]
Hall
-P 3 2"
Point Group
3m
Crystal System
trigonal

Electronic Structure

Band Structure and Density of States

Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

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]
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
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
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 GV
22 GPa
Bulk Modulus KV
71 GPa
Shear Modulus GR
19 GPa
Bulk Modulus KR
67 GPa
Shear Modulus GVRH
20 GPa
Bulk Modulus KVRH
69 GPa
Elastic Anisotropy
0.93
Poisson's Ratio
0.37

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
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
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
-4.9376 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

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)