Basic Information
Formula
LuNi4B
MP-ID
mp-1101842
Elements
3
Sites
12
Density
9.5568
g/cm³
Volume
146.15
ų
Cell a
4.9327
Å
Cell b
4.9327
Å
Cell c
6.9357
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P6/mmm
Point Group
6/mmm
Crystal System
Hexagonal
Bravais Lattice
hP
Stability
Yes
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 |
|---|---|---|---|
| 20.79 | 4.2718 | 19.2 | (1,0,-1,0) |
| 25.69 | 3.4679 | 5.0 | (0,0,0,2) |
| 33.28 | 2.6924 | 95.3 | (1,0,-1,2) |
| 36.43 | 2.4663 | 33.1 | (2,-1,-1,0) |
| 38.75 | 2.3238 | 6.4 | (2,-1,-1,1) |
| 38.75 | 2.3238 | 3.2 | (1,1,-2,1) |
| 38.96 | 2.3119 | 11.0 | (0,0,0,3) |
| 42.32 | 2.1359 | 73.2 | (2,0,-2,0) |
| 44.38 | 2.0413 | 7.4 | (2,0,-2,1) |
| 44.56 | 2.0332 | 6.5 | (1,0,-1,3) |
| 45.11 | 2.0099 | 100.0 | (2,-1,-1,2) |
| 52.80 | 1.7339 | 13.0 | (0,0,0,4) |
| 57.04 | 1.6146 | 3.3 | (3,-1,-2,0) |
| 57.35 | 1.6066 | 6.6 | (1,0,-1,4) |
| 58.86 | 1.5689 | 5.8 | (2,0,-2,3) |
| 63.56 | 1.4637 | 9.9 | (3,-2,-1,2) |
| 63.56 | 1.4637 | 19.9 | (3,-1,-2,2) |
| 65.56 | 1.4239 | 5.9 | (3,0,-3,0) |
| 65.84 | 1.4185 | 10.9 | (2,-1,-1,4) |
| 65.84 | 1.4185 | 5.4 | (1,1,-2,4) |
| 67.10 | 1.3949 | 1.7 | (3,0,-3,1) |
| 69.87 | 1.3462 | 15.6 | (2,0,-2,4) |
| 71.24 | 1.3237 | 1.9 | (3,-1,-2,3) |
| 71.64 | 1.3172 | 8.1 | (3,-3,0,2) |
Energy Properties
Formation Energy/atom
-0.51615
eV/atom
Energy/atom
-6.23642
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-6.2364
eV/atom
Volume/atom
12.18
ų
c/a Ratio
1.4061
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0006
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 · 0.667
Element Family
3d-TM
Solute Fraction
0.333
Interstitial Fraction
0.167
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.8676
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
7.2129
J/mol·K
Ω Parameter
0.6051
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
19.602%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.2527
smaller = more stable mixing
VEC
7.500
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-22.222
kJ/mol; negative = exothermic mixing
Entropy Norm
0.7897
SS Former
0
Phase Tendency
AM
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1101842
Reference Citation
The crystal structure and related material properties of LuNi4B were obtained from the Materials Project database (MP-ID: mp-1101842, 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_LuNi4B
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.93267041
_cell_length_b 4.93267041
_cell_length_c 6.93570500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000548
_symmetry_Int_Tables_number 1
_chemical_formula_structural LuNi4B
_chemical_formula_sum 'Lu2 Ni8 B2'
_cell_volume 146.14548939
_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
Lu Lu0 1 0.00000000 0.00000000 0.00000000 1.0
Lu Lu1 1 0.00000000 0.00000000 0.50000000 1.0
Ni Ni2 1 0.66666700 0.33333300 0.00000000 1.0
Ni Ni3 1 0.33333300 0.66666700 0.00000000 1.0
Ni Ni4 1 0.50000000 0.50000000 0.70716400 1.0
Ni Ni5 1 0.50000000 0.00000000 0.70716400 1.0
Ni Ni6 1 0.00000000 0.50000000 0.70716400 1.0
Ni Ni7 1 0.50000000 0.50000000 0.29283600 1.0
Ni Ni8 1 0.50000000 0.00000000 0.29283600 1.0
Ni Ni9 1 0.00000000 0.50000000 0.29283600 1.0
B B10 1 0.66666700 0.33333300 0.50000000 1.0
B B11 1 0.33333300 0.66666700 0.50000000 1.0
