Lu3B2Ir5
High-Entropy Materials HEA Traditional Materials TRAMP-ID: mp-3292273 · Space group: P4/mbm (#127)
Basic Information
Formula
Lu3B2Ir5
MP-ID
mp-3292273
Elements
3
Sites
20
Density
16.7119
g/cm³
Volume
299.60
ų
Cell a
9.7556
Å
Cell b
9.7556
Å
Cell c
3.1480
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
P4/mbm
Point Group
4/mmm
Crystal System
Tetragonal
Bravais Lattice
tP
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 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 28.35 | 3.1480 | 13.3 | (0,0,1) |
| 31.23 | 2.8639 | 9.3 | (1,1,1) |
| 33.11 | 2.7057 | 19.2 | (3,2,0) |
| 33.89 | 2.6450 | 2.2 | (2,0,1) |
| 35.15 | 2.5528 | 84.6 | (2,1,1) |
| 36.85 | 2.4389 | 21.1 | (4,0,0) |
| 38.03 | 2.3661 | 84.2 | (4,1,0) |
| 38.73 | 2.3252 | 47.2 | (2,2,1) |
| 39.18 | 2.2994 | 12.7 | (3,3,0) |
| 40.96 | 2.2034 | 100.0 | (3,1,1) |
| 41.39 | 2.1814 | 55.8 | (4,2,0) |
| 44.14 | 2.0519 | 36.3 | (3,2,1) |
| 46.55 | 1.9511 | 3.9 | (5,0,0) |
| 47.14 | 1.9280 | 11.4 | (4,0,1) |
| 48.11 | 1.8914 | 3.5 | (4,1,1) |
| 50.37 | 1.8116 | 6.7 | (5,2,0) |
| 50.93 | 1.7930 | 7.2 | (4,2,1) |
| 53.11 | 1.7246 | 2.3 | (4,4,0) |
| 54.88 | 1.6731 | 7.5 | (5,3,0) |
| 58.65 | 1.5740 | 23.3 | (0,0,2) |
| 59.97 | 1.5425 | 4.1 | (6,2,0) |
| 60.80 | 1.5236 | 2.0 | (5,4,0) |
| 62.91 | 1.4774 | 14.8 | (5,3,1) |
| 64.03 | 1.4543 | 5.8 | (6,3,0) |
Energy Properties
Formation Energy/atom
-0.95563
eV/atom
Energy/atom
-40.02854
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-40.0285
eV/atom
Volume/atom
14.98
ų
c/a Ratio
0.3227
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0005
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Ir · 0.500
Element Family
5d-TM
Solute Fraction
0.500
Interstitial Fraction
0.200
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0297
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.5605
J/mol·K
Ω Parameter
3.2594
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
21.336%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.4097
smaller = more stable mixing
VEC
5.700
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-6.347
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9372
SS Former
0
Phase Tendency
IM
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.464
Family
Interstitial Alloy
Matrix Element
Ir · 0.500
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3292273
Reference Citation
The crystal structure and related material properties of Lu3B2Ir5 were obtained from the Materials Project database (MP-ID: mp-3292273, 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_Lu3B2Ir5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.75559504
_cell_length_b 9.75559504
_cell_length_c 3.14799379
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Lu3B2Ir5
_chemical_formula_sum 'Lu6 B4 Ir10'
_cell_volume 299.59971468
_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 0.17704870 0.67704870 0.00000000 1.0
Lu Lu1 1 0.32295130 0.17704870 0.00000000 1.0
Lu Lu2 1 0.82295130 0.32295130 0.00000000 1.0
Lu Lu3 1 0.50000000 0.50000000 0.00000000 1.0
Lu Lu4 1 0.67704870 0.82295130 0.00000000 1.0
Lu Lu5 1 0.00000000 0.00000000 0.00000000 1.0
B B6 1 0.37987222 0.87987222 0.00000000 1.0
B B7 1 0.12012778 0.37987222 0.00000000 1.0
B B8 1 0.87987222 0.62012778 0.00000000 1.0
B B9 1 0.62012778 0.12012778 0.00000000 1.0
Ir Ir10 1 0.22828184 0.93022620 0.50000000 1.0
Ir Ir11 1 0.93022620 0.77171816 0.50000000 1.0
Ir Ir12 1 0.43022620 0.72828184 0.50000000 1.0
Ir Ir13 1 0.56977380 0.27171816 0.50000000 1.0
Ir Ir14 1 0.72828184 0.56977380 0.50000000 1.0
Ir Ir15 1 0.27171816 0.43022620 0.50000000 1.0
Ir Ir16 1 0.06977380 0.22828184 0.50000000 1.0
Ir Ir17 1 0.00000000 0.50000000 0.50000000 1.0
Ir Ir18 1 0.50000000 0.00000000 0.50000000 1.0
Ir Ir19 1 0.77171816 0.06977380 0.50000000 1.0
