Basic Information
Formula
NiBi
MP-ID
mp-999318
Elements
2
Sites
4
Density
11.5435
g/cm³
Volume
77.01
ų
Cell a
4.1178
Å
Cell b
4.1181
Å
Cell c
5.2438
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P6_3/mmc
Point Group
6/mmm
Crystal System
Hexagonal
Bravais Lattice
hP
Stability
No
Packing Fraction
0.7405
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 |
|---|---|---|---|
| 24.97 | 3.5665 | 3.4 | (0,1,-1,0) |
| 24.97 | 3.5662 | 3.3 | (1,0,-1,0) |
| 24.97 | 3.5662 | 3.3 | (1,-1,0,0) |
| 30.31 | 2.9490 | 99.9 | (0,1,-1,1) |
| 30.31 | 2.9489 | 100.0 | (1,0,-1,1) |
| 30.31 | 2.9489 | 100.0 | (1,-1,0,1) |
| 34.20 | 2.6219 | 22.8 | (0,0,0,2) |
| 42.81 | 2.1125 | 35.1 | (0,1,-1,2) |
| 42.81 | 2.1124 | 70.1 | (1,0,-1,2) |
| 43.98 | 2.0590 | 42.5 | (1,1,-2,0) |
| 43.98 | 2.0590 | 42.5 | (1,-2,1,0) |
| 43.98 | 2.0589 | 42.4 | (2,-1,-1,0) |
| 54.34 | 1.6883 | 20.3 | (0,2,-2,1) |
| 54.34 | 1.6882 | 20.2 | (2,0,-2,1) |
| 54.34 | 1.6882 | 20.2 | (2,-2,0,1) |
| 56.86 | 1.6194 | 11.7 | (1,1,-2,2) |
| 56.86 | 1.6194 | 11.7 | (1,-2,1,2) |
| 56.86 | 1.6193 | 11.7 | (2,-1,-1,2) |
| 58.83 | 1.5696 | 16.0 | (0,1,-1,3) |
| 58.84 | 1.5695 | 32.1 | (1,0,-1,3) |
| 63.04 | 1.4745 | 10.9 | (0,2,-2,2) |
| 63.05 | 1.4744 | 11.0 | (2,0,-2,2) |
| 63.05 | 1.4744 | 11.0 | (2,-2,0,2) |
| 72.04 | 1.3110 | 9.9 | (0,0,0,4) |
Energy Properties
Formation Energy/atom
0.02605
eV/atom
Energy/atom
-35.21595
eV/atom
Energy above Hull
0.0261
eV/atom
Uncorrected Energy
-35.2159
eV/atom
Volume/atom
19.25
ų
c/a Ratio
1.2735
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
KVRH
88.030
GPa
GVRH
36.741
GPa
Young's Modulus E
96.761
GPa
Poisson Ratio ν
0.317
Pugh Ratio K/G
2.396
Vickers Hardness Est.
-
GPa
Ductility
Brittle
Anisotropy
0.313
Lame λ
63.536
GPa
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Ni · 0.500
Element Family
N/A
Solute Fraction
0.500
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.772
Family
Ni-based Alloy
Matrix Element
Ni · 0.500
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-999318
Reference Citation
The crystal structure and related material properties of NiBi were obtained from the Materials Project database (MP-ID: mp-999318, 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_NiBi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.11779252
_cell_length_b 4.11808352
_cell_length_c 5.24380966
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99764643
_symmetry_Int_Tables_number 1
_chemical_formula_structural NiBi
_chemical_formula_sum 'Ni2 Bi2'
_cell_volume 77.01005986
_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 0.00000000 0.50000000 1.0
Ni Ni1 1 -0.00000000 0.00000000 -0.00000000 1.0
Bi Bi2 1 0.33329103 0.66658306 0.25000000 1.0
Bi Bi3 1 0.66670897 0.33341694 0.75000000 1.0
