material

NiS2
ID:

mp-2282
DOI:

10.17188/1199003

Tags: Nickel persulfide Vaesite High pressure experimental phase Trogtalite Nickel disulfide Nickel(IV) sulfide Nickel sulfide (1/2) Nickel sulfide (1/2) - vaesite type

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
NM
Formation Energy / Atom
-0.684 eV

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

Energy Above Hull / Atom
0.015 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
4.63 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
Pa3 [205]
Hall
-P 2ac 2ab 3
Point Group
m3
Crystal System
cubic
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:
No elastic tensor calculated for this material, so elastic energies not avaialable. Sorting by MCIA instead.
substrate material substrate orientation film orientation MCIA† [Å2]
LaAlO3 (mp-2920) <1 0 1> <1 1 1> 217.8
AlN (mp-661) <0 0 1> <1 1 1> 163.3
AlN (mp-661) <1 0 1> <1 0 0> 188.6
CeO2 (mp-20194) <1 0 0> <1 0 0> 31.4
CeO2 (mp-20194) <1 1 0> <1 1 0> 44.4
CeO2 (mp-20194) <1 1 1> <1 1 1> 54.4
GaAs (mp-2534) <1 0 0> <1 0 0> 31.4
GaAs (mp-2534) <1 1 0> <1 1 0> 44.4
GaAs (mp-2534) <1 1 1> <1 1 1> 54.4
BaF2 (mp-1029) <1 0 0> <1 0 0> 157.1
BaF2 (mp-1029) <1 1 0> <1 1 0> 177.8
BaF2 (mp-1029) <1 1 1> <1 1 1> 217.8
GaN (mp-804) <0 0 1> <1 0 0> 220.0
GaN (mp-804) <1 0 0> <1 0 0> 251.4
GaN (mp-804) <1 0 1> <1 0 0> 345.7
GaN (mp-804) <1 1 0> <1 1 0> 88.9
SiO2 (mp-6930) <1 0 0> <1 0 0> 220.0
SiO2 (mp-6930) <1 1 0> <1 0 0> 345.7
KCl (mp-23193) <1 0 0> <1 0 0> 157.1
KCl (mp-23193) <1 1 0> <1 1 0> 177.8
KCl (mp-23193) <1 1 1> <1 1 1> 217.8
DyScO3 (mp-31120) <0 0 1> <1 0 0> 31.4
DyScO3 (mp-31120) <0 1 1> <1 0 0> 220.0
DyScO3 (mp-31120) <1 0 0> <1 1 0> 44.4
DyScO3 (mp-31120) <1 1 0> <1 0 0> 62.9
InAs (mp-20305) <1 0 0> <1 0 0> 157.1
ZnSe (mp-1190) <1 1 0> <1 1 0> 44.4
ZnSe (mp-1190) <1 1 1> <1 1 1> 54.4
KTaO3 (mp-3614) <1 0 0> <1 0 0> 31.4
KTaO3 (mp-3614) <1 1 1> <1 0 0> 220.0
CdS (mp-672) <1 0 0> <1 1 0> 311.1
LiF (mp-1138) <1 0 0> <1 0 0> 157.1
LiF (mp-1138) <1 1 0> <1 1 0> 266.7
Te2Mo (mp-602) <1 0 1> <1 0 0> 282.9
BN (mp-984) <0 0 1> <1 0 0> 188.6
BN (mp-984) <1 0 0> <1 0 0> 94.3
BN (mp-984) <1 1 0> <1 1 0> 177.8
LiNbO3 (mp-3731) <0 0 1> <1 1 1> 163.3
LiNbO3 (mp-3731) <1 0 0> <1 1 1> 217.8
Bi2Se3 (mp-541837) <0 0 1> <1 1 0> 311.1
Al (mp-134) <1 0 0> <1 0 0> 31.4
Al (mp-134) <1 1 0> <1 1 0> 44.4
LiGaO2 (mp-5854) <1 0 1> <1 0 0> 94.3
TeO2 (mp-2125) <0 0 1> <1 0 0> 31.4
TeO2 (mp-2125) <0 1 0> <1 0 0> 282.9
TeO2 (mp-2125) <1 0 0> <1 0 0> 282.9
TeO2 (mp-2125) <1 0 1> <1 1 0> 222.2
SiC (mp-7631) <0 0 1> <1 1 0> 222.2
SiC (mp-7631) <1 0 1> <1 0 0> 251.4
MgO (mp-1265) <1 0 0> <1 0 0> 157.1
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

A full elastic tensor has not been calculated for this material. Registered users can view statistical-learning-based predictions of this material's bulk and shear moduli.

Once you have registered you can also "vote" for full calculation of this material's elastic properties.

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
FeCu3S8 (mp-685605) 0.2548 0.019 3
NiAsS (mp-3830) 0.3657 0.000 3
NiPS (mp-505820) 0.2227 0.000 3
AsPdS (mp-10848) 0.1510 0.000 3
AsPdSe (mp-10849) 0.3084 0.000 3
Li2Co3SnO8 (mp-765424) 0.6319 0.203 4
LiCrSiO4 (mp-765908) 0.6601 0.054 4
LiVSiO4 (mp-761613) 0.6691 0.066 4
Li2Ni3SnO8 (mp-775515) 0.6701 0.044 4
CuAsPtS2 (mp-1078511) 0.6098 0.000 4
P2Pt (mp-730) 0.1035 0.000 2
RhS2 (mp-22555) 0.0731 0.000 2
SiP2 (mp-21065) 0.0684 0.015 2
NiS2 (mp-557096) 0.1120 0.015 2
CdSe2 (mp-1095493) 0.1332 0.080 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

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
None
U Values
--
Pseudopotentials
VASP PAW: Ni_pv S
Final Energy/Atom
-4.9260 eV
Corrected Energy
-63.1361 eV
Uncorrected energy = -59.1121 eV Composition-based energy adjustment (-0.503 eV/atom x 8.0 atoms) = -4.0240 eV Corrected energy = -63.1361 eV

Detailed input parameters and outputs for all calculations

Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 68169
  • 40328
  • 86354
  • 646347
  • 659263
  • 646356
  • 68167
  • 76684
  • 646354
  • 169569
  • 166474
  • 56016
  • 166452
  • 646337
  • 246917
  • 43717
  • 68168
Submitted by
User remarks:
  • Nickel sulfide (1/2)
  • High pressure experimental phase
  • Vaesite

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)