Ni3S
Traditional Materials TRAMP-ID: mp-976809 · Space group: I4/mmm (#139)
Basic Information
Formula
Ni3S
MP-ID
mp-976809
Elements
2
Sites
4
Density
7.7788
g/cm³
Volume
44.43
ų
Cell a
4.4095
Å
Cell b
4.4095
Å
Cell c
4.4095
Å
α Angle
133.43
°
β Angle
133.43
°
γ Angle
67.98
°
Space Group
I4/mmm
Point Group
4/mmm
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 11)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 24.34 | 3.6562 | 2.3 | (1,1,-1) |
| 28.36 | 3.1468 | 6.7 | (1,0,0) |
| 36.45 | 2.4650 | 1.8 | (0,0,1) |
| 44.32 | 2.0439 | 100.0 | (1,1,0) |
| 45.40 | 1.9976 | 2.0 | (2,1,-1) |
| 49.89 | 1.8281 | 17.2 | (2,2,-2) |
| 52.50 | 1.7430 | 29.3 | (1,-1,1) |
| 60.74 | 1.5248 | 1.6 | (1,0,1) |
| 75.34 | 1.2615 | 18.4 | (3,1,-1) |
| 77.44 | 1.2325 | 8.5 | (0,0,2) |
| 89.76 | 1.0925 | 11.8 | (3,3,-2) |
Energy Properties
Formation Energy/atom
0.02127
eV/atom
Energy/atom
-5.34818
eV/atom
Energy above Hull
0.3784
eV/atom
Uncorrected Energy
-5.2224
eV/atom
Volume/atom
11.11
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
1.0654
μB
Mag. Ordering
FM
Mag. Sites
3
Magnetization/Volume
0.023980
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Ni · 0.750
Element Family
N/A
Solute Fraction
0.250
Interstitial Fraction
0.000
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.606
Family
Ni-based Alloy
Matrix Element
Ni · 0.750
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-976809
Reference Citation
The crystal structure and related material properties of Ni3S were obtained from the Materials Project database (MP-ID: mp-976809, 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_Ni3S
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.40952764
_cell_length_b 4.40952764
_cell_length_c 4.40952764
_cell_angle_alpha 133.43193802
_cell_angle_beta 133.43193802
_cell_angle_gamma 67.97662489
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ni3S
_chemical_formula_sum 'Ni3 S1'
_cell_volume 44.43249728
_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 0.75000000 0.25000000 0.50000000 1.0
Ni Ni1 1 0.25000000 0.75000000 0.50000000 1.0
Ni Ni2 1 0.50000000 0.50000000 0.00000000 1.0
S S3 1 0.00000000 0.00000000 0.00000000 1.0
