NiBiB
High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELAMP-ID: mp-631538 · Space group: F-43m (#216)
Basic Information
Formula
NiBiB
MP-ID
mp-631538
Elements
3
Sites
3
Density
9.3858
g/cm³
Volume
49.27
ų
Cell a
4.1150
Å
Cell b
4.1150
Å
Cell c
4.1150
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 10)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 26.53 | 3.3599 | 100.0 | (1,1,1) |
| 30.73 | 2.9097 | 26.7 | (1,1,0) |
| 44.01 | 2.0575 | 71.0 | (2,1,1) |
| 52.13 | 1.7546 | 49.8 | (2,2,1) |
| 54.63 | 1.6799 | 7.5 | (2,2,2) |
| 64.00 | 1.4549 | 11.6 | (2,2,0) |
| 70.54 | 1.3351 | 20.7 | (3,2,2) |
| 72.66 | 1.3013 | 10.4 | (3,2,1) |
| 80.93 | 1.1879 | 24.4 | (3,3,2) |
| 87.00 | 1.1200 | 16.7 | (3,3,3) |
Energy Properties
Formation Energy/atom
0.86499
eV/atom
Energy/atom
-25.07846
eV/atom
Energy above Hull
1.0267
eV/atom
Uncorrected Energy
-4.5866
eV/atom
Volume/atom
16.42
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
103.380
GPa
GVRH
-166.948
GPa
Young's Modulus E
-
GPa
Poisson Ratio ν
2.249
Pugh Ratio K/G
-0.619
Vickers Hardness Est.
-
GPa
Ductility
Ductile
Anisotropy
-109.971
Lame λ
214.679
GPa
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Ni · 0.333
Element Family
3d-TM
Solute Fraction
0.667
Interstitial Fraction
0.333
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0986
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
9.1339
J/mol·K
Ω Parameter
0.6055
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
22.926%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.0572
smaller = more stable mixing
VEC
6.000
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-23.240
kJ/mol; negative = exothermic mixing
Entropy Norm
1.0000
SS Former
0
Phase Tendency
AM
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
C
Score
0.395
Family
Ni-rich Multi-Component
Matrix Element
Ni · 0.333
Elasticity Features
Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
-109.9710
Homogeneous Poisson ν
2.2490
Homogeneity
2.2490
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-631538
Reference Citation
The crystal structure and related material properties of NiBiB were obtained from the Materials Project database (MP-ID: mp-631538, 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_NiBiB
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.11495700
_cell_length_b 4.11495700
_cell_length_c 4.11495700
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NiBiB
_chemical_formula_sum 'Ni1 Bi1 B1'
_cell_volume 49.26981217
_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 0.75000000 0.75000000 1.0
Bi Bi1 1 0.50000000 0.50000000 0.50000000 1.0
B B2 1 0.00000000 0.00000000 0.00000000 1.0
