Basic Information
Formula
Ni3(BiSe)2
MP-ID
mp-30973
Elements
3
Sites
14
Density
9.1801
g/cm³
Volume
272.04
ų
Cell a
6.9385
Å
Cell b
6.9385
Å
Cell c
8.1084
Å
α Angle
56.59
°
β Angle
56.59
°
γ Angle
72.37
°
Space Group
C2/m
Point Group
2/m
Crystal System
Monoclinic
Bravais Lattice
mC
Stability
Yes
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 |
|---|---|---|---|
| 14.94 | 5.9292 | 26.3 | (0,0,1) |
| 15.30 | 5.7922 | 12.9 | (1,0,0) |
| 21.70 | 4.0962 | 19.7 | (1,-1,0) |
| 21.70 | 4.0952 | 13.9 | (1,1,0) |
| 21.96 | 4.0476 | 17.7 | (1,1,2) |
| 30.15 | 2.9646 | 37.6 | (0,0,2) |
| 30.88 | 2.8961 | 91.5 | (2,0,0) |
| 31.06 | 2.8791 | 100.0 | (2,0,2) |
| 31.96 | 2.8000 | 48.9 | (2,2,2) |
| 34.05 | 2.6329 | 15.2 | (1,1,-1) |
| 34.39 | 2.6075 | 14.2 | (1,1,3) |
| 34.62 | 2.5906 | 17.4 | (2,-1,0) |
| 34.63 | 2.5901 | 4.3 | (2,1,0) |
| 35.62 | 2.5205 | 3.8 | (2,2,3) |
| 37.45 | 2.4016 | 47.0 | (1,-1,2) |
| 38.96 | 2.3116 | 47.0 | (3,1,2) |
| 40.31 | 2.2373 | 7.6 | (1,0,-2) |
| 40.50 | 2.2275 | 1.2 | (1,0,3) |
| 40.74 | 2.2148 | 2.6 | (2,0,-1) |
| 41.03 | 2.1997 | 1.9 | (2,0,3) |
| 41.73 | 2.1643 | 1.4 | (3,0,2) |
| 41.81 | 2.1608 | 13.5 | (3,1,1) |
| 42.09 | 2.1467 | 8.9 | (3,1,3) |
| 42.44 | 2.1299 | 5.4 | (3,2,2) |
Energy Properties
Formation Energy/atom
-0.23045
eV/atom
Energy/atom
-26.16942
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-26.1694
eV/atom
Volume/atom
19.43
ų
c/a Ratio
1.1686
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0000
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
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-30973
Reference Citation
The crystal structure and related material properties of Ni3(BiSe)2 were obtained from the Materials Project database (MP-ID: mp-30973, 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(BiSe)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.93853334
_cell_length_b 6.93853334
_cell_length_c 8.10842258
_cell_angle_alpha 56.59389839
_cell_angle_beta 56.59389839
_cell_angle_gamma 72.36530509
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ni3(BiSe)2
_chemical_formula_sum 'Ni6 Bi4 Se4'
_cell_volume 272.03538572
_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 0.27801477 0.72198523 0.50000000 1.0
Ni Ni1 1 0.72198523 0.27801477 0.50000000 1.0
Ni Ni2 1 0.98086207 0.98086207 0.79381403 1.0
Ni Ni3 1 0.01913793 0.01913793 0.20618597 1.0
Ni Ni4 1 -0.00000000 0.50000000 0.50000000 1.0
Ni Ni5 1 0.50000000 -0.00000000 0.50000000 1.0
Bi Bi6 1 0.79019232 0.79019232 0.69102880 1.0
Bi Bi7 1 0.20980768 0.20980768 0.30897120 1.0
Bi Bi8 1 0.74940724 0.74940724 0.25978408 1.0
Bi Bi9 1 0.25059276 0.25059276 0.74021592 1.0
Se Se10 1 0.25539816 0.69537628 0.80470123 1.0
Se Se11 1 0.30462372 0.74460184 0.19529877 1.0
Se Se12 1 0.74460184 0.30462372 0.19529877 1.0
Se Se13 1 0.69537628 0.25539816 0.80470123 1.0
