NiS2
Traditional Materials TRAMP-ID: mp-849053 · Space group: Fm-3m (#225)
Basic Information
Formula
NiS2
MP-ID
mp-849053
Elements
2
Sites
3
Density
4.4204
g/cm³
Volume
46.14
ų
Cell a
4.0259
Å
Cell b
4.0259
Å
Cell c
4.0259
Å
α Angle
60.00
°
β Angle
60.00
°
γ Angle
60.00
°
Space Group
Fm-3m
Point Group
m-3m
Crystal System
Cubic
Bravais Lattice
cF
Stability
No
Packing Fraction
0.7405
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 7)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 27.13 | 3.2871 | 70.8 | (1,1,1) |
| 45.04 | 2.0129 | 100.0 | (2,1,1) |
| 53.37 | 1.7166 | 30.0 | (2,2,1) |
| 65.59 | 1.4234 | 14.9 | (2,2,0) |
| 72.34 | 1.3062 | 11.2 | (3,1,1) |
| 83.11 | 1.1622 | 30.7 | (3,1,0) |
| 89.43 | 1.0957 | 8.4 | (3,3,3) |
Energy Properties
Formation Energy/atom
-0.12420
eV/atom
Energy/atom
-4.80917
eV/atom
Energy above Hull
0.4673
eV/atom
Uncorrected Energy
-4.4738
eV/atom
Volume/atom
15.38
ų
c/a Ratio
1.0000
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
0.5715
μB
Mag. Ordering
FM
Mag. Sites
1
Magnetization/Volume
0.012390
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
S · 0.667
Element Family
N/A
Solute Fraction
0.333
Interstitial Fraction
0.000
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.503
Family
Binary Alloy
Matrix Element
S · 0.667
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-849053
Reference Citation
The crystal structure and related material properties of NiS2 were obtained from the Materials Project database (MP-ID: mp-849053, database version v2026.04.13).
Literature Citation
Horton, M.K., Huck, P., Yang, R.X. et al. Accelerated data-driven materials science with the Materials Project. Nat. Mater. 24, 1522–1532 (2025). https://doi.org/10.1038/s41563-025-02272-0
3D Crystal Structure Rendering
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Raw CIF Data
# generated using pymatgen
data_NiS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.02588276
_cell_length_b 4.02588276
_cell_length_c 4.02588276
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NiS2
_chemical_formula_sum 'Ni1 S2'
_cell_volume 46.13902071
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ni Ni0 1 0.00000000 0.00000000 0.00000000 1.0
S S1 1 0.25000000 0.25000000 0.25000000 1.0
S S2 1 0.75000000 0.75000000 0.75000000 1.0
