Lu5Ni19B6
High-Entropy Materials HEA Traditional Materials TRAMP-ID: mp-8531 · Space group: P6/mmm (#191)
Basic Information
Formula
Lu5Ni19B6
MP-ID
mp-8531
Elements
3
Sites
30
Density
9.6066
g/cm³
Volume
355.19
ų
Cell a
4.9160
Å
Cell b
4.9160
Å
Cell c
16.9711
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
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 |
|---|---|---|---|
| 20.87 | 4.2574 | 23.0 | (1,0,-1,0) |
| 26.26 | 3.3942 | 3.5 | (0,0,0,5) |
| 33.77 | 2.6540 | 100.0 | (1,0,-1,5) |
| 36.56 | 2.4580 | 29.7 | (2,-1,-1,0) |
| 37.08 | 2.4245 | 6.7 | (0,0,0,7) |
| 38.12 | 2.3609 | 3.9 | (2,-1,-1,2) |
| 38.20 | 2.3560 | 1.0 | (1,0,-1,6) |
| 39.99 | 2.2544 | 4.0 | (2,-1,-1,3) |
| 42.47 | 2.1287 | 77.3 | (2,0,-2,0) |
| 42.50 | 2.1269 | 1.8 | (2,-1,-1,4) |
| 42.62 | 2.1214 | 2.2 | (0,0,0,8) |
| 42.93 | 2.1068 | 5.3 | (1,0,-1,7) |
| 43.85 | 2.0647 | 3.1 | (2,0,-2,2) |
| 45.53 | 1.9923 | 2.7 | (2,0,-2,3) |
| 45.57 | 1.9908 | 91.7 | (2,-1,-1,5) |
| 48.26 | 1.8857 | 1.0 | (0,0,0,9) |
| 54.03 | 1.6971 | 11.4 | (0,0,0,10) |
| 57.25 | 1.6091 | 3.8 | (3,-1,-2,0) |
| 57.62 | 1.5996 | 3.4 | (2,0,-2,7) |
| 58.55 | 1.5765 | 6.9 | (1,0,-1,10) |
| 61.73 | 1.5026 | 1.1 | (2,0,-2,8) |
| 64.04 | 1.4540 | 31.7 | (3,-1,-2,5) |
| 65.81 | 1.4191 | 5.3 | (3,0,-3,0) |
| 66.06 | 1.4143 | 1.1 | (0,0,0,12) |
Energy Properties
Formation Energy/atom
-0.50489
eV/atom
Energy/atom
-6.25514
eV/atom
Energy above Hull
0.0167
eV/atom
Uncorrected Energy
-6.2551
eV/atom
Volume/atom
11.84
ų
c/a Ratio
3.4522
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.2093
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000590
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Ni · 0.633
Element Family
3d-TM
Solute Fraction
0.367
Interstitial Fraction
0.200
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.9098
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
7.5640
J/mol·K
Ω Parameter
0.5628
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
20.466%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.2552
smaller = more stable mixing
VEC
7.267
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-25.333
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8281
SS Former
0
Phase Tendency
AM
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.717
Family
Ni-based Alloy
Matrix Element
Ni · 0.633
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-8531
Reference Citation
The crystal structure and related material properties of Lu5Ni19B6 were obtained from the Materials Project database (MP-ID: mp-8531, 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_Lu5Ni19B6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.91599787
_cell_length_b 4.91599787
_cell_length_c 16.97113600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999822
_symmetry_Int_Tables_number 1
_chemical_formula_structural Lu5Ni19B6
_chemical_formula_sum 'Lu5 Ni19 B6'
_cell_volume 355.19343068
_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
Lu Lu0 1 0.00000000 0.00000000 0.70197100 1.0
Lu Lu1 1 0.00000000 0.00000000 0.29802900 1.0
Lu Lu2 1 0.00000000 0.00000000 0.90372200 1.0
Lu Lu3 1 0.00000000 0.00000000 0.09627800 1.0
Lu Lu4 1 0.00000000 0.00000000 0.50000000 1.0
Ni Ni5 1 0.50000000 0.50000000 0.00000000 1.0
Ni Ni6 1 0.00000000 0.50000000 0.00000000 1.0
Ni Ni7 1 0.33333300 0.66666700 0.29541500 1.0
Ni Ni8 1 0.66666700 0.33333300 0.29541500 1.0
Ni Ni9 1 0.66666700 0.33333300 0.70458500 1.0
Ni Ni10 1 0.33333300 0.66666700 0.70458500 1.0
Ni Ni11 1 0.50000000 0.00000000 0.17676000 1.0
Ni Ni12 1 0.50000000 0.50000000 0.17676000 1.0
Ni Ni13 1 0.00000000 0.50000000 0.17676000 1.0
Ni Ni14 1 0.50000000 0.00000000 0.82324000 1.0
Ni Ni15 1 0.50000000 0.50000000 0.82324000 1.0
Ni Ni16 1 0.00000000 0.50000000 0.82324000 1.0
Ni Ni17 1 0.50000000 0.00000000 0.41470700 1.0
Ni Ni18 1 0.50000000 0.50000000 0.41470700 1.0
Ni Ni19 1 0.00000000 0.50000000 0.41470700 1.0
Ni Ni20 1 0.50000000 0.00000000 0.58529300 1.0
Ni Ni21 1 0.50000000 0.50000000 0.58529300 1.0
Ni Ni22 1 0.00000000 0.50000000 0.58529300 1.0
Ni Ni23 1 0.50000000 0.00000000 0.00000000 1.0
B B24 1 0.33333300 0.66666700 0.90933100 1.0
B B25 1 0.66666700 0.33333300 0.90933100 1.0
B B26 1 0.66666700 0.33333300 0.09066900 1.0
B B27 1 0.33333300 0.66666700 0.09066900 1.0
B B28 1 0.66666700 0.33333300 0.50000000 1.0
B B29 1 0.33333300 0.66666700 0.50000000 1.0
