ErLuReB6
High-Entropy Materials HEAMP-ID: mp-3293444 · Space group: Pbam (#55)
Basic Information
Formula
ErLuReB6
MP-ID
mp-3293444
Elements
4
Sites
36
Density
10.4953
g/cm³
Volume
375.48
ų
Cell a
3.6230
Å
Cell b
9.0696
Å
Cell c
11.4269
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
Pbam
Point Group
mmm
Crystal System
Orthorhombic
Bravais Lattice
oP
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 |
|---|---|---|---|
| 15.51 | 5.7134 | 4.0 | (0,0,2) |
| 18.35 | 4.8342 | 3.4 | (0,1,2) |
| 24.57 | 3.6230 | 100.0 | (1,0,0) |
| 29.19 | 3.0597 | 1.3 | (1,0,2) |
| 30.59 | 2.9227 | 33.7 | (0,3,1) |
| 30.65 | 2.9166 | 29.6 | (0,2,3) |
| 30.84 | 2.8992 | 1.2 | (1,1,2) |
| 31.31 | 2.8567 | 20.2 | (0,0,4) |
| 32.87 | 2.7248 | 29.5 | (0,1,4) |
| 33.54 | 2.6722 | 24.0 | (0,3,2) |
| 35.39 | 2.5364 | 1.0 | (1,2,2) |
| 37.20 | 2.4171 | 1.3 | (0,2,4) |
| 38.00 | 2.3680 | 14.2 | (0,3,3) |
| 39.62 | 2.2748 | 40.0 | (1,3,1) |
| 39.67 | 2.2719 | 35.6 | (1,2,3) |
| 39.75 | 2.2674 | 4.5 | (0,4,0) |
| 40.20 | 2.2433 | 24.7 | (1,0,4) |
| 40.56 | 2.2240 | 2.3 | (0,4,1) |
| 40.71 | 2.2161 | 3.4 | (0,1,5) |
| 41.47 | 2.1776 | 36.7 | (1,1,4) |
| 42.01 | 2.1505 | 30.5 | (1,3,2) |
| 42.91 | 2.1075 | 1.5 | (0,4,2) |
| 43.59 | 2.0764 | 1.3 | (0,3,4) |
| 45.09 | 2.0107 | 1.8 | (1,2,4) |
Energy Properties
Formation Energy/atom
-0.76487
eV/atom
Energy/atom
-19.48643
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-19.4864
eV/atom
Volume/atom
10.43
ų
c/a Ratio
3.1540
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0075
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000020
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
B · 0.667
Element Family
Metalloid-Nonmetal
Solute Fraction
0.333
Interstitial Fraction
0.667
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0027
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.3366
J/mol·K
Ω Parameter
6.6953
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
31.226%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3210
smaller = more stable mixing
VEC
4.333
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-2.944
kJ/mol; negative = exothermic mixing
Entropy Norm
0.7233
SS Former
0
Phase Tendency
IM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3293444
Reference Citation
The crystal structure and related material properties of ErLuReB6 were obtained from the Materials Project database (MP-ID: mp-3293444, 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_ErLuReB6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.62302523
_cell_length_b 9.06962556
_cell_length_c 11.42685910
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ErLuReB6
_chemical_formula_sum 'Er4 Lu4 Re4 B24'
_cell_volume 375.48067360
_cell_formula_units_Z 4
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
Er Er0 1 0.00000000 0.32290649 0.41401291 1.0
Er Er1 1 0.00000000 0.67709351 0.58598709 1.0
Er Er2 1 0.00000000 0.82290649 0.08598709 1.0
Er Er3 1 0.00000000 0.17709351 0.91401291 1.0
Lu Lu4 1 0.00000000 0.94306072 0.36986230 1.0
Lu Lu5 1 0.00000000 0.05693928 0.63013770 1.0
Lu Lu6 1 0.00000000 0.44306072 0.13013770 1.0
Lu Lu7 1 0.00000000 0.55693928 0.86986230 1.0
Re Re8 1 0.00000000 0.63929086 0.31993530 1.0
Re Re9 1 0.00000000 0.36070914 0.68006470 1.0
Re Re10 1 0.00000000 0.13929086 0.18006470 1.0
Re Re11 1 0.00000000 0.86070914 0.81993530 1.0
B B12 1 0.50000000 0.55342504 0.43298602 1.0
B B13 1 0.50000000 0.44657496 0.56701398 1.0
B B14 1 0.50000000 0.05342504 0.06701398 1.0
B B15 1 0.50000000 0.94657496 0.93298602 1.0
B B16 1 0.50000000 0.75089962 0.41880985 1.0
B B17 1 0.50000000 0.24910038 0.58119015 1.0
B B18 1 0.50000000 0.25089962 0.08119015 1.0
B B19 1 0.50000000 0.74910038 0.91880985 1.0
B B20 1 0.50000000 0.79295386 0.26465782 1.0
B B21 1 0.50000000 0.20704614 0.73534218 1.0
B B22 1 0.50000000 0.29295386 0.23534218 1.0
B B23 1 0.50000000 0.70704614 0.76465782 1.0
B B24 1 0.50000000 0.63006032 0.18449961 1.0
B B25 1 0.50000000 0.36993968 0.81550039 1.0
B B26 1 0.50000000 0.13006032 0.31550039 1.0
B B27 1 0.50000000 0.86993968 0.68449961 1.0
B B28 1 0.50000000 0.98139436 0.21230591 1.0
B B29 1 0.50000000 0.01860564 0.78769409 1.0
B B30 1 0.50000000 0.48139436 0.28769409 1.0
B B31 1 0.50000000 0.51860564 0.71230591 1.0
B B32 1 0.50000000 0.59813687 0.02723171 1.0
B B33 1 0.50000000 0.40186313 0.97276829 1.0
B B34 1 0.50000000 0.09813687 0.47276829 1.0
B B35 1 0.50000000 0.90186313 0.52723171 1.0
