LuNi2B2C
High-Entropy Materials HEAMP-ID: mp-6544 · Space group: I4/mmm (#139)
Basic Information
Formula
LuNi2B2C
MP-ID
mp-6544
Elements
4
Sites
6
Density
8.5450
g/cm³
Volume
63.35
ų
Cell a
5.8149
Å
Cell b
5.8149
Å
Cell c
5.8149
Å
α Angle
145.32
°
β Angle
145.32
°
γ Angle
49.86
°
Space Group
I4/mmm
Point Group
4/mmm
Crystal System
Tetragonal
Bravais Lattice
tI
Stability
Yes
Packing Fraction
-
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 22)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 16.81 | 5.2732 | 5.4 | (1,1,-1) |
| 27.08 | 3.2928 | 68.1 | (1,0,-1) |
| 34.00 | 2.6366 | 38.0 | (2,2,-2) |
| 36.40 | 2.4681 | 43.9 | (2,1,-2) |
| 36.67 | 2.4508 | 3.2 | (1,-1,0) |
| 40.59 | 2.2225 | 100.0 | (2,0,-1) |
| 50.66 | 1.8019 | 15.6 | (3,2,-3) |
| 50.87 | 1.7951 | 1.0 | (3,1,-2) |
| 52.83 | 1.7330 | 25.2 | (1,-1,1) |
| 55.84 | 1.6464 | 1.2 | (2,0,-2) |
| 60.36 | 1.5336 | 16.2 | (2,-1,-1) |
| 64.33 | 1.4482 | 23.0 | (3,1,-3) |
| 65.33 | 1.4284 | 24.9 | (4,2,-3) |
| 65.85 | 1.4183 | 15.8 | (3,0,-2) |
| 67.83 | 1.3817 | 5.4 | (4,3,-4) |
| 71.58 | 1.3183 | 4.8 | (4,4,-4) |
| 76.22 | 1.2491 | 9.6 | (4,1,-3) |
| 77.97 | 1.2254 | 7.7 | (2,-2,0) |
| 84.33 | 1.1485 | 3.2 | (2,-1,-2) |
| 87.85 | 1.1113 | 9.8 | (4,0,-2) |
| 87.97 | 1.1101 | 3.4 | (5,4,-5) |
| 89.24 | 1.0976 | 3.7 | (3,0,-3) |
Energy Properties
Formation Energy/atom
-0.51842
eV/atom
Energy/atom
-6.96371
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-6.9637
eV/atom
Volume/atom
10.56
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
0.0023
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000040
μB/ų
Elastic Properties
Elastic data not available
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
0.500
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.3297
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
11.0548
J/mol·K
Ω Parameter
0.6597
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
28.906%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3746
smaller = more stable mixing
VEC
5.333
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-38.829
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9591
SS Former
0
Phase Tendency
AM
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-6544
Reference Citation
The crystal structure and related material properties of LuNi2B2C were obtained from the Materials Project database (MP-ID: mp-6544, 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
Loading 3D structure…
Style: Ball & Stick
|
Drag to rotate · Scroll to zoom · Right-click to pan
Raw CIF Data
# generated using pymatgen
data_LuNi2B2C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.81490896
_cell_length_b 5.81490896
_cell_length_c 5.81490896
_cell_angle_alpha 145.32155494
_cell_angle_beta 145.32155494
_cell_angle_gamma 49.85559228
_symmetry_Int_Tables_number 1
_chemical_formula_structural LuNi2B2C
_chemical_formula_sum 'Lu1 Ni2 B2 C1'
_cell_volume 63.34823895
_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 0.00000000 1.0
Ni Ni1 1 0.75000000 0.25000000 0.50000000 1.0
Ni Ni2 1 0.25000000 0.75000000 0.50000000 1.0
B B3 1 0.35901800 0.35901800 0.00000000 1.0
B B4 1 0.64098200 0.64098200 0.00000000 1.0
C C5 1 0.50000000 0.50000000 0.00000000 1.0
