NiS2
传统材料 TRAMP-ID: mp-1042115 · Space group: I-42d (#122)
Basic Information
Formula
NiS2
MP-ID
mp-1042115
Elements
2
Sites
6
Density
3.5027
g/cm³
Volume
116.46
ų
Cell a
5.7375
Å
Cell b
5.7375
Å
Cell c
5.7375
Å
α Angle
127.08
°
β Angle
127.08
°
γ Angle
78.11
°
Space Group
I-42d
Point Group
-42m
Crystal System
Tetragonal
Bravais Lattice
tI
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 |
|---|---|---|---|
| 20.02 | 4.4345 | 82.8 | (1,0,-1) |
| 31.88 | 2.8072 | 100.0 | (2,0,-1) |
| 34.94 | 2.5682 | 18.3 | (2,1,-2) |
| 40.74 | 2.2147 | 23.6 | (2,-1,-1) |
| 50.37 | 1.8118 | 13.2 | (3,0,-2) |
| 50.49 | 1.8076 | 24.5 | (2,-2,0) |
| 54.53 | 1.6828 | 4.8 | (3,2,-3) |
| 54.65 | 1.6794 | 37.9 | (3,1,-3) |
| 54.85 | 1.6739 | 4.3 | (2,-1,-2) |
| 60.96 | 1.5198 | 26.6 | (3,-1,-2) |
| 62.87 | 1.4782 | 3.4 | (3,0,-3) |
| 66.52 | 1.4056 | 5.3 | (4,1,-3) |
| 66.80 | 1.4004 | 5.7 | (3,-2,-1) |
| 68.28 | 1.3737 | 9.3 | (3,3,-4) |
| 74.09 | 1.2796 | 3.3 | (4,-1,-2) |
| 74.19 | 1.2782 | 7.3 | (2,-2,2) |
| 77.23 | 1.2352 | 1.7 | (4,3,-4) |
| 77.50 | 1.2317 | 1.8 | (4,1,-4) |
| 77.76 | 1.2282 | 3.3 | (3,-2,-2) |
| 83.02 | 1.1633 | 5.4 | (4,-2,-1) |
| 84.71 | 1.1443 | 2.4 | (4,-1,-3) |
| 87.60 | 1.1138 | 2.4 | (4,4,-4) |
| 87.76 | 1.1122 | 2.2 | (4,3,-5) |
| 88.02 | 1.1096 | 2.0 | (5,0,-3) |
Energy Properties
Formation Energy/atom
-0.21113
eV/atom
Energy/atom
-4.89611
eV/atom
Energy above Hull
0.3804
eV/atom
Uncorrected Energy
-4.5608
eV/atom
Volume/atom
19.41
ų
c/a Ratio
1.0000
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
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
S · 0.667
Element Family
N/A
Solute Fraction
0.333
Interstitial Fraction
0.000
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-1042115
Reference Citation
The crystal structure and related material properties of NiS2 were obtained from the Materials Project database (MP-ID: mp-1042115, 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 5.73747321
_cell_length_b 5.73747321
_cell_length_c 5.73747321
_cell_angle_alpha 127.08336211
_cell_angle_beta 127.08336211
_cell_angle_gamma 78.11472452
_symmetry_Int_Tables_number 1
_chemical_formula_structural NiS2
_chemical_formula_sum 'Ni2 S4'
_cell_volume 116.45510208
_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 0.75000000 0.25000000 0.50000000 1.0
Ni Ni1 1 0.00000000 0.00000000 0.00000000 1.0
S S2 1 0.87500000 0.87920100 0.50420100 1.0
S S3 1 0.12079900 0.62500000 0.99579900 1.0
S S4 1 0.37500000 0.37079900 0.49579900 1.0
S S5 1 0.62920100 0.12500000 0.00420100 1.0
