Er4ReB12Ru
High-Entropy Materials HEAMP-ID: mp-3294898 · Space group: P2/m (#10)
Basic Information
Formula
Er4ReB12Ru
MP-ID
mp-3294898
Elements
4
Sites
36
Density
9.5178
g/cm³
Volume
378.96
ų
Cell a
3.6380
Å
Cell b
9.0863
Å
Cell c
11.4644
Å
α Angle
90.24
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
P2/m
Point Group
2/m
Crystal System
Monoclinic
Bravais Lattice
mP
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 |
|---|---|---|---|
| 7.71 | 11.4643 | 2.0 | (0,0,1) |
| 9.73 | 9.0862 | 3.2 | (0,1,0) |
| 12.40 | 7.1354 | 1.7 | (0,1,-1) |
| 12.46 | 7.1065 | 2.6 | (0,1,1) |
| 15.46 | 5.7322 | 1.1 | (0,0,2) |
| 18.33 | 4.8389 | 1.2 | (0,1,2) |
| 24.47 | 3.6380 | 100.0 | (1,0,0) |
| 25.06 | 3.5532 | 2.3 | (0,2,2) |
| 30.50 | 2.9313 | 15.7 | (0,3,-1) |
| 30.50 | 2.9305 | 15.9 | (0,2,-3) |
| 30.56 | 2.9253 | 20.1 | (0,3,1) |
| 30.63 | 2.9184 | 16.5 | (0,2,3) |
| 31.21 | 2.8661 | 22.6 | (0,0,4) |
| 32.72 | 2.7366 | 14.3 | (0,1,-4) |
| 32.80 | 2.7301 | 13.6 | (0,1,4) |
| 33.40 | 2.6825 | 14.9 | (0,3,-2) |
| 33.52 | 2.6733 | 10.5 | (0,3,2) |
| 35.31 | 2.5419 | 2.3 | (1,2,2) |
| 37.02 | 2.4286 | 2.2 | (0,2,-4) |
| 37.83 | 2.3785 | 5.0 | (0,3,-3) |
| 37.99 | 2.3688 | 6.6 | (0,3,3) |
| 39.48 | 2.2825 | 19.2 | (1,3,-1) |
| 39.49 | 2.2821 | 19.4 | (1,2,-3) |
| 39.53 | 2.2797 | 24.2 | (1,3,1) |
Energy Properties
Formation Energy/atom
-0.75885
eV/atom
Energy/atom
-17.51958
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-17.5196
eV/atom
Volume/atom
10.53
ų
c/a Ratio
3.1513
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0021
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000010
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
0.9257
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
7.6963
J/mol·K
Ω Parameter
5.1857
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
31.183%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3369
smaller = more stable mixing
VEC
5.500
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-3.419
kJ/mol; negative = exothermic mixing
Entropy Norm
0.6678
SS Former
0
Phase Tendency
IM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3294898
Reference Citation
The crystal structure and related material properties of Er4ReB12Ru were obtained from the Materials Project database (MP-ID: mp-3294898, 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_Er4ReB12Ru
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.63796748
_cell_length_b 9.08626326
_cell_length_c 11.46439496
_cell_angle_alpha 90.23880935
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Er4ReB12Ru
_chemical_formula_sum 'Er8 Re2 B24 Ru2'
_cell_volume 378.95836330
_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
Er Er0 1 0.00000000 0.32062622 0.41273232 1.0
Er Er1 1 0.00000000 0.67937378 0.58726768 1.0
Er Er2 1 0.00000000 0.82526872 0.08375452 1.0
Er Er3 1 0.00000000 0.17473128 0.91624548 1.0
Er Er4 1 0.00000000 0.94274329 0.37069764 1.0
Er Er5 1 0.00000000 0.05725671 0.62930236 1.0
Er Er6 1 0.00000000 0.44281862 0.12928423 1.0
Er Er7 1 0.00000000 0.55718138 0.87071577 1.0
Re Re8 1 0.00000000 0.13772054 0.17971688 1.0
Re Re9 1 0.00000000 0.86227946 0.82028312 1.0
B B10 1 0.50000000 0.55361270 0.43327703 1.0
B B11 1 0.50000000 0.44638730 0.56672297 1.0
B B12 1 0.50000000 0.05293949 0.06680792 1.0
B B13 1 0.50000000 0.94706051 0.93319208 1.0
B B14 1 0.50000000 0.74836525 0.41925228 1.0
B B15 1 0.50000000 0.25163475 0.58074772 1.0
B B16 1 0.50000000 0.24874328 0.08096755 1.0
B B17 1 0.50000000 0.75125672 0.91903245 1.0
B B18 1 0.50000000 0.79060319 0.26577986 1.0
B B19 1 0.50000000 0.20939681 0.73422014 1.0
B B20 1 0.50000000 0.29197075 0.23502235 1.0
B B21 1 0.50000000 0.70802925 0.76497765 1.0
B B22 1 0.50000000 0.63076644 0.18584116 1.0
B B23 1 0.50000000 0.36923356 0.81415884 1.0
B B24 1 0.50000000 0.13099936 0.31505785 1.0
B B25 1 0.50000000 0.86900064 0.68494215 1.0
B B26 1 0.50000000 0.98170909 0.21251202 1.0
B B27 1 0.50000000 0.01829091 0.78748798 1.0
B B28 1 0.50000000 0.48248272 0.28810696 1.0
B B29 1 0.50000000 0.51751728 0.71189304 1.0
B B30 1 0.50000000 0.60319294 0.02878820 1.0
B B31 1 0.50000000 0.39680706 0.97121180 1.0
B B32 1 0.50000000 0.10398922 0.47132221 1.0
B B33 1 0.50000000 0.89601078 0.52867779 1.0
Ru Ru34 1 0.00000000 0.63747738 0.32160155 1.0
Ru Ru35 1 0.00000000 0.36252262 0.67839845 1.0
