NiBTe
High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELAMP-ID: mp-631540 · Space group: F-43m (#216)
Basic Information
Formula
NiBTe
MP-ID
mp-631540
Elements
3
Sites
3
Density
7.0231
g/cm³
Volume
46.60
ų
Cell a
4.0393
Å
Cell b
4.0393
Å
Cell c
4.0393
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 |
|---|---|---|---|
| 27.04 | 3.2981 | 100.0 | (1,1,1) |
| 31.32 | 2.8562 | 13.0 | (1,1,0) |
| 44.88 | 2.0197 | 82.2 | (2,1,1) |
| 53.18 | 1.7224 | 46.0 | (2,2,1) |
| 55.74 | 1.6491 | 3.4 | (2,2,2) |
| 65.34 | 1.4281 | 12.8 | (2,2,0) |
| 72.07 | 1.3105 | 18.1 | (3,2,2) |
| 74.25 | 1.2774 | 4.5 | (3,2,1) |
| 82.77 | 1.1661 | 26.0 | (3,3,2) |
| 89.05 | 1.0994 | 14.1 | (3,3,1) |
Energy Properties
Formation Energy/atom
0.73921
eV/atom
Energy/atom
-14.17589
eV/atom
Energy above Hull
0.9327
eV/atom
Uncorrected Energy
-4.4618
eV/atom
Volume/atom
15.53
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
0.0002
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
KVRH
114.568
GPa
GVRH
-144.229
GPa
Young's Modulus E
-
GPa
Poisson Ratio ν
1.585
Pugh Ratio K/G
-0.794
Vickers Hardness Est.
-
GPa
Ductility
Ductile
Anisotropy
-43.905
Lame λ
210.721
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
0.6576
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
17.668%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.0793
smaller = more stable mixing
VEC
5.667
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-22.222
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
0.355
Family
Ni-rich Multi-Component
Matrix Element
Ni · 0.333
Elasticity Features
Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
-43.9050
Homogeneous Poisson ν
1.5850
Homogeneity
1.5850
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-631540
Reference Citation
The crystal structure and related material properties of NiBTe were obtained from the Materials Project database (MP-ID: mp-631540, 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_NiBTe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.03933759
_cell_length_b 4.03933759
_cell_length_c 4.03933759
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NiBTe
_chemical_formula_sum 'Ni1 B1 Te1'
_cell_volume 46.60316956
_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
B B1 1 0.50000000 0.50000000 0.50000000 1.0
Te Te2 1 0.00000000 0.00000000 0.00000000 1.0
