NiS2
Traditional Materials TRAMP-ID: mp-850131 · Space group: P2_1/c (#14)
Basic Information
Formula
NiS2
MP-ID
mp-850131
Elements
2
Sites
6
Density
4.3233
g/cm³
Volume
94.35
ų
Cell a
5.3507
Å
Cell b
3.7609
Å
Cell c
5.4460
Å
α Angle
59.42
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
P2_1/c
Point Group
2/m
Crystal System
Monoclinic
Bravais Lattice
mP
Stability
No
Packing Fraction
-
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 25.26 | 3.5263 | 47.3 | (1,0,1) |
| 27.55 | 3.2379 | 100.0 | (0,1,0) |
| 29.46 | 3.0320 | 3.6 | (1,1,1) |
| 32.32 | 2.7702 | 19.5 | (1,1,0) |
| 33.50 | 2.6753 | 33.8 | (2,0,0) |
| 33.94 | 2.6417 | 47.0 | (0,1,2) |
| 37.99 | 2.3687 | 13.5 | (1,1,2) |
| 38.40 | 2.3443 | 2.4 | (0,0,2) |
| 38.75 | 2.3237 | 27.1 | (2,0,1) |
| 42.08 | 2.1473 | 6.7 | (1,0,2) |
| 43.90 | 2.0624 | 27.0 | (2,1,0) |
| 44.65 | 2.0293 | 45.8 | (1,1,-1) |
| 48.43 | 1.8797 | 19.3 | (2,1,2) |
| 49.54 | 1.8399 | 31.3 | (0,2,2) |
| 51.86 | 1.7632 | 11.8 | (2,0,2) |
| 52.39 | 1.7463 | 4.9 | (1,2,1) |
| 53.31 | 1.7184 | 29.0 | (1,1,3) |
| 54.07 | 1.6961 | 7.5 | (2,1,-1) |
| 55.09 | 1.6670 | 17.4 | (3,0,1) |
| 56.87 | 1.6189 | 1.3 | (0,2,0) |
| 57.41 | 1.6050 | 23.6 | (3,1,1) |
| 59.14 | 1.5622 | 4.6 | (3,1,0) |
| 59.67 | 1.5496 | 2.6 | (1,2,0) |
| 60.24 | 1.5362 | 5.3 | (1,2,3) |
Energy Properties
Formation Energy/atom
-0.56983
eV/atom
Energy/atom
-5.25481
eV/atom
Energy above Hull
0.0217
eV/atom
Uncorrected Energy
-4.9195
eV/atom
Volume/atom
15.73
ų
c/a Ratio
1.0178
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0002
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
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
0.688
Family
Binary Alloy
Matrix Element
S · 0.667
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-850131
Reference Citation
The crystal structure and related material properties of NiS2 were obtained from the Materials Project database (MP-ID: mp-850131, 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 5.35066300
_cell_length_b 3.76092100
_cell_length_c 5.44602923
_cell_angle_alpha 59.42031737
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NiS2
_chemical_formula_sum 'Ni2 S4'
_cell_volume 94.35085206
_cell_formula_units_Z 2
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 0.50000000 0.50000000 1.0
Ni Ni1 1 0.50000000 0.50000000 0.00000000 1.0
S S2 1 0.11391300 0.66843900 0.82050800 1.0
S S3 1 0.38608700 0.66843900 0.32050800 1.0
S S4 1 0.88608700 0.33156100 0.17949200 1.0
S S5 1 0.61391300 0.33156100 0.67949200 1.0
