Basic Information
Formula
Ni3(BiS)2
MP-ID
mp-642190
Elements
3
Sites
14
Density
8.5737
g/cm³
Volume
254.95
ų
Cell a
6.9187
Å
Cell b
6.9187
Å
Cell c
6.9187
Å
α Angle
109.47
°
β Angle
109.47
°
γ Angle
109.47
°
Space Group
I2_13
Point Group
23
Crystal System
Cubic
Bravais Lattice
cI
Stability
Yes
Packing Fraction
0.6802
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 |
|---|---|---|---|
| 15.69 | 5.6491 | 17.6 | (0,1,0) |
| 15.69 | 5.6491 | 3.5 | (1,0,0) |
| 22.26 | 3.9945 | 100.0 | (1,1,-1) |
| 27.34 | 3.2615 | 4.4 | (1,0,-2) |
| 27.34 | 3.2615 | 6.1 | (1,1,0) |
| 31.68 | 2.8246 | 92.3 | (0,0,2) |
| 31.68 | 2.8246 | 92.3 | (2,-2,0) |
| 35.53 | 2.5264 | 6.0 | (1,-1,2) |
| 35.53 | 2.5264 | 6.1 | (2,1,-1) |
| 39.06 | 2.3062 | 31.0 | (1,1,-3) |
| 39.06 | 2.3062 | 62.1 | (1,-3,1) |
| 39.06 | 2.3062 | 31.0 | (3,-1,-1) |
| 42.33 | 2.1352 | 2.0 | (1,0,-3) |
| 42.33 | 2.1352 | 6.6 | (3,-1,-2) |
| 42.33 | 2.1352 | 3.2 | (3,0,-1) |
| 45.41 | 1.9973 | 88.2 | (2,2,-2) |
| 48.33 | 1.8830 | 2.6 | (2,-1,-3) |
| 48.33 | 1.8830 | 2.1 | (3,1,-2) |
| 51.13 | 1.7864 | 17.6 | (1,-1,3) |
| 51.13 | 1.7864 | 26.4 | (3,1,-3) |
| 51.13 | 1.7864 | 8.8 | (3,1,-1) |
| 53.82 | 1.7033 | 2.0 | (1,2,1) |
| 56.42 | 1.6308 | 6.1 | (2,0,-4) |
| 56.42 | 1.6308 | 12.2 | (0,2,-4) |
Energy Properties
Formation Energy/atom
-0.44393
eV/atom
Energy/atom
-5.21468
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-24.4569
eV/atom
Volume/atom
18.21
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
0.0000
μB
Mag. Ordering
Unknown
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
Ni · 0.429
Element Family
N/A
Solute Fraction
0.571
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.595
Family
Ni-rich Multi-Component
Matrix Element
Ni · 0.429
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-642190
Reference Citation
The crystal structure and related material properties of Ni3(BiS)2 were obtained from the Materials Project database (MP-ID: mp-642190, 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_Ni3(BiS)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.91869669
_cell_length_b 6.91869716
_cell_length_c 6.91869896
_cell_angle_alpha 109.47122278
_cell_angle_beta 109.47122424
_cell_angle_gamma 109.47121998
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ni3(BiS)2
_chemical_formula_sum 'Ni6 Bi4 S4'
_cell_volume 254.94771854
_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 0.51862349 0.26862349 0.25000000 1.0
Ni Ni1 1 0.98137651 0.23137551 0.75000000 1.0
Ni Ni2 1 0.75000000 0.98137651 0.23137551 1.0
Ni Ni3 1 0.23137551 0.75000000 0.98137651 1.0
Ni Ni4 1 0.25000000 0.51862349 0.26862349 1.0
Ni Ni5 1 0.26862349 0.25000000 0.51862349 1.0
Bi Bi6 1 0.00753304 0.00753304 0.00753304 1.0
Bi Bi7 1 0.49246696 0.50000000 0.00000000 1.0
Bi Bi8 1 0.00000000 0.49246696 0.50000000 1.0
Bi Bi9 1 0.50000000 -0.00000000 0.49246696 1.0
S S10 1 -0.00000000 0.96108610 0.50000000 1.0
S S11 1 0.96108610 0.50000000 -0.00000000 1.0
S S12 1 0.50000000 0.00000000 0.96108610 1.0
S S13 1 0.53891390 0.53891390 0.53891390 1.0
