material

NiS2

ID:

mp-850131

DOI:

10.17188/1308528


Tags: Nickel sulfide (1/2) - Ni2In-inverse type, HP

Material Details

Final Magnetic Moment
0.000 μB

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

Magnetic Ordering
Non-magnetic
Formation Energy / Atom
-0.679 eV

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

Energy Above Hull / Atom
0.008 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
4.32 g/cm3

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

Decomposes To
NiS2
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
P21/c [14]
Hall
-P 2ybc
Point Group
2/m
Crystal System
monoclinic

Band Structure

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

sign indicates spin ↑ ↓

  • 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]
GdScO3 (mp-5690) <1 1 0> <1 0 1> 0.001 129.1
InAs (mp-20305) <1 1 0> <0 0 1> 0.004 161.0
Ni (mp-23) <1 1 1> <1 1 1> 0.005 279.0
NdGaO3 (mp-3196) <1 0 0> <0 1 0> 0.005 88.2
ZnTe (mp-2176) <1 1 0> <0 0 1> 0.006 161.0
NaCl (mp-22862) <1 0 0> <1 0 1> 0.007 129.1
BaTiO3 (mp-5986) <0 0 1> <1 0 1> 0.007 129.1
Te2Mo (mp-602) <1 1 0> <0 0 1> 0.009 281.7
TePb (mp-19717) <1 1 0> <0 0 1> 0.010 60.4
Ge3(BiO3)4 (mp-23560) <1 1 0> <0 0 1> 0.010 161.0
SiC (mp-11714) <1 1 0> <0 0 1> 0.011 161.0
SiC (mp-7631) <1 1 0> <0 0 1> 0.011 80.5
SiC (mp-8062) <1 1 0> <0 0 1> 0.012 80.5
LiGaO2 (mp-5854) <0 1 0> <0 1 0> 0.012 264.5
Al2O3 (mp-1143) <0 0 1> <0 1 0> 0.013 176.3
MoS2 (mp-1434) <1 0 0> <1 0 -1> 0.014 205.1
NaCl (mp-22862) <1 1 0> <0 0 1> 0.015 181.1
TbScO3 (mp-31119) <1 1 0> <1 0 1> 0.015 129.1
SiC (mp-11714) <1 1 1> <1 0 1> 0.016 215.1
KTaO3 (mp-3614) <1 0 0> <1 0 1> 0.017 129.1
MgF2 (mp-1249) <0 0 1> <0 1 0> 0.017 88.2
YVO4 (mp-19133) <1 0 0> <0 1 0> 0.017 141.1
SiC (mp-11714) <1 0 0> <0 0 1> 0.018 281.7
SiC (mp-7631) <1 0 0> <0 0 1> 0.021 140.9
GdScO3 (mp-5690) <0 1 0> <1 0 0> 0.022 87.4
Ni (mp-23) <1 0 0> <0 1 1> 0.022 133.8
InSb (mp-20012) <1 0 0> <0 1 0> 0.024 88.2
ZnO (mp-2133) <0 0 1> <1 1 -1> 0.024 93.4
KTaO3 (mp-3614) <1 1 1> <1 1 -1> 0.024 280.1
GaSe (mp-1943) <1 1 0> <0 1 0> 0.025 229.2
C (mp-48) <0 0 1> <0 0 1> 0.026 80.5
KTaO3 (mp-3614) <1 1 0> <0 0 1> 0.028 181.1
DyScO3 (mp-31120) <1 1 0> <1 0 1> 0.029 129.1
C (mp-66) <1 0 0> <1 0 0> 0.029 116.6
PbS (mp-21276) <1 0 0> <1 0 0> 0.029 145.7
Te2Mo (mp-602) <1 0 1> <1 0 1> 0.030 172.1
TiO2 (mp-390) <1 1 1> <1 0 1> 0.031 215.1
CdTe (mp-406) <1 0 0> <0 1 0> 0.031 88.2
C (mp-48) <1 1 0> <1 0 1> 0.032 172.1
Al (mp-134) <1 1 1> <1 1 -1> 0.032 280.1
GdScO3 (mp-5690) <0 0 1> <0 1 0> 0.034 194.0
MoS2 (mp-1434) <1 1 0> <1 0 0> 0.034 116.6
MgF2 (mp-1249) <1 0 0> <0 1 0> 0.035 88.2
GaSe (mp-1943) <1 0 0> <0 0 1> 0.035 201.2
Al (mp-134) <1 0 0> <1 0 1> 0.036 129.1
ZnO (mp-2133) <1 1 1> <0 1 1> 0.036 160.5
WS2 (mp-224) <1 1 0> <1 0 0> 0.038 233.1
TiO2 (mp-390) <0 0 1> <1 0 0> 0.039 29.1
Te2Mo (mp-602) <1 0 0> <0 0 1> 0.039 161.0
YAlO3 (mp-3792) <1 0 1> <1 0 0> 0.040 145.7
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
174 7 30 0 63 0
7 160 5 0 -2 0
30 5 10 0 11 0
0 0 0 14 0 24
63 -2 11 0 26 0
0 0 0 24 0 67
Compliance Tensor Sij (10-12Pa-1)
48.3 -2.4 -33.8 0 -101.4 0
-2.4 6.6 -4.9 0 8.2 0
-33.8 -4.9 202.4 0 -2.8 0
0 0 0 213.1 0 -78.1
-101.4 8.2 -2.8 0 281.1 0
0 0 0 -78.1 0 43.6
Shear Modulus GV
42 GPa
Bulk Modulus KV
48 GPa
Shear Modulus GR
5 GPa
Bulk Modulus KR
6 GPa
Shear Modulus GVRH
23 GPa
Bulk Modulus KVRH
27 GPa
Elastic Anisotropy
41.25
Poisson's Ratio
0.16

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
112
U Values
--
Pseudopotentials
VASP PAW: Ni_pv S
Final Energy/Atom
-4.9139 eV
Corrected Energy
-32.1375 eV
-32.1375 eV = -29.4836 eV (uncorrected energy) - 2.6538 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 169577
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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)