Basic Information
Formula
ZrNiBi
MP-ID
mp-31452
Elements
3
Sites
3
Density
9.5705
g/cm³
Volume
62.27
ų
Cell a
4.4490
Å
Cell b
4.4490
Å
Cell c
4.4490
Å
α Angle
60.00
°
β Angle
60.00
°
γ Angle
60.00
°
Space Group
F-43m
Point Group
-43m
Crystal System
Cubic
Bravais Lattice
cF
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 11)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 24.51 | 3.6326 | 30.8 | (1,1,1) |
| 28.37 | 3.1460 | 53.1 | (1,1,0) |
| 40.55 | 2.2245 | 100.0 | (2,1,1) |
| 47.95 | 1.8971 | 16.5 | (2,2,1) |
| 50.23 | 1.8163 | 15.2 | (2,2,2) |
| 58.69 | 1.5730 | 16.8 | (2,2,0) |
| 64.56 | 1.4435 | 7.0 | (3,1,1) |
| 66.45 | 1.4069 | 20.3 | (3,2,1) |
| 73.78 | 1.2843 | 34.1 | (3,3,2) |
| 79.09 | 1.2109 | 5.5 | (3,3,1) |
| 87.75 | 1.1123 | 11.3 | (4,2,2) |
Energy Properties
Formation Energy/atom
-0.30792
eV/atom
Energy/atom
-6.38055
eV/atom
Energy above Hull
0.0709
eV/atom
Uncorrected Energy
-6.3806
eV/atom
Volume/atom
20.76
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
0.0000
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
KVRH
99.372
GPa
GVRH
37.576
GPa
Young's Modulus E
100.110
GPa
Poisson Ratio ν
0.332
Pugh Ratio K/G
2.645
Vickers Hardness Est.
-
GPa
Ductility
Brittle
Anisotropy
0.430
Lame λ
74.321
GPa
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Zr · 0.333
Element Family
N/A
Solute Fraction
0.667
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
C
Score
0.547
Family
Zr-rich Multi-Component
Matrix Element
Zr · 0.333
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-31452
Reference Citation
The crystal structure and related material properties of ZrNiBi were obtained from the Materials Project database (MP-ID: mp-31452, 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_ZrNiBi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.44903809
_cell_length_b 4.44903809
_cell_length_c 4.44903809
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZrNiBi
_chemical_formula_sum 'Zr1 Ni1 Bi1'
_cell_volume 62.27064621
_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
Zr Zr0 1 0.00000000 0.00000000 0.00000000 1.0
Ni Ni1 1 0.75000000 0.75000000 0.75000000 1.0
Bi Bi2 1 0.50000000 0.50000000 0.50000000 1.0
