Er2Al9Cu2Re
High-Entropy Materials HEAMP-ID: mp-3292885 · Space group: Cmcm (#63)
Basic Information
Formula
Er2Al9Cu2Re
MP-ID
mp-3292885
Elements
4
Sites
28
Density
6.4567
g/cm³
Volume
458.12
ų
Cell a
7.4709
Å
Cell b
7.4708
Å
Cell c
9.3389
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
118.49
°
Space Group
Cmcm
Point Group
mmm
Crystal System
Orthorhombic
Bravais Lattice
oC
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 |
|---|---|---|---|
| 13.48 | 6.5663 | 74.4 | (1,0,-1,0) |
| 13.49 | 6.5661 | 74.2 | (0,1,-1,0) |
| 16.50 | 5.3714 | 35.1 | (1,0,-1,1) |
| 16.50 | 5.3714 | 35.1 | (0,1,-1,1) |
| 23.28 | 3.8204 | 10.0 | (1,1,-2,0) |
| 23.38 | 3.8054 | 1.7 | (1,0,-1,2) |
| 23.38 | 3.8053 | 1.7 | (0,1,-1,2) |
| 23.56 | 3.7763 | 50.5 | (1,-1,0,2) |
| 23.83 | 3.7342 | 7.3 | (2,-1,-1,0) |
| 23.83 | 3.7341 | 7.2 | (1,-2,1,0) |
| 25.19 | 3.5360 | 59.3 | (1,1,-2,1) |
| 25.69 | 3.4673 | 53.0 | (2,-1,-1,1) |
| 25.69 | 3.4672 | 53.0 | (1,-2,1,1) |
| 27.16 | 3.2831 | 12.8 | (2,0,-2,0) |
| 27.16 | 3.2831 | 12.9 | (0,2,-2,0) |
| 27.79 | 3.2101 | 5.9 | (2,-2,0,0) |
| 28.82 | 3.0973 | 11.2 | (2,0,-2,1) |
| 28.83 | 3.0973 | 11.2 | (0,2,-2,1) |
| 30.23 | 2.9569 | 92.4 | (1,1,-2,2) |
| 30.66 | 2.9163 | 100.0 | (2,-1,-1,2) |
| 30.66 | 2.9163 | 100.0 | (1,-2,1,2) |
| 31.81 | 2.8129 | 10.1 | (1,0,-1,3) |
| 31.81 | 2.8129 | 10.0 | (0,1,-1,3) |
| 33.89 | 2.6453 | 76.6 | (2,-2,0,2) |
Energy Properties
Formation Energy/atom
-0.45708
eV/atom
Energy/atom
-14.92451
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-14.9245
eV/atom
Volume/atom
16.36
ų
c/a Ratio
1.2500
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0002
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
Al · 0.643
Element Family
PostTransition-Noble
Solute Fraction
0.357
Interstitial Fraction
0.000
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0285
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.5511
J/mol·K
Ω Parameter
9.1659
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
9.175%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.1936
smaller = more stable mixing
VEC
5.714
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-1.212
kJ/mol; negative = exothermic mixing
Entropy Norm
0.7419
SS Former
0
Phase Tendency
IM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3292885
Reference Citation
The crystal structure and related material properties of Er2Al9Cu2Re were obtained from the Materials Project database (MP-ID: mp-3292885, 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_Er2Al9Cu2Re
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.47090146
_cell_length_b 7.47076470
_cell_length_c 9.33885124
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 118.48862986
_symmetry_Int_Tables_number 1
_chemical_formula_structural Er2Al9Cu2Re
_chemical_formula_sum 'Er4 Al18 Cu4 Re2'
_cell_volume 458.11742542
_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 0.99355026 0.68077745 0.25000000 1.0
Er Er1 1 0.00644974 0.31922255 0.75000000 1.0
Er Er2 1 0.68076773 0.99355913 0.25000000 1.0
Er Er3 1 0.31923227 0.00644087 0.75000000 1.0
Al Al4 1 0.13717023 0.13719029 0.25000000 1.0
Al Al5 1 0.86282977 0.86280971 0.75000000 1.0
Al Al6 1 0.00047410 0.33755714 0.07644720 1.0
Al Al7 1 0.99952590 0.66244286 0.92355280 1.0
Al Al8 1 0.99952590 0.66244286 0.57644720 1.0
Al Al9 1 0.33754758 0.00049518 0.42355158 1.0
Al Al10 1 0.00047410 0.33755714 0.42355280 1.0
Al Al11 1 0.66245242 0.99950482 0.57644842 1.0
Al Al12 1 0.66245242 0.99950482 0.92355158 1.0
Al Al13 1 0.33754758 0.00049518 0.07644842 1.0
Al Al14 1 0.33276449 0.33278370 0.54664690 1.0
Al Al15 1 0.66723551 0.66721630 0.45335310 1.0
Al Al16 1 0.66723551 0.66721630 0.04664690 1.0
Al Al17 1 0.33276449 0.33278370 0.95335310 1.0
Al Al18 1 0.34723861 0.55743702 0.25000000 1.0
Al Al19 1 0.65276139 0.44256298 0.75000000 1.0
Al Al20 1 0.55741394 0.34723819 0.25000000 1.0
Al Al21 1 0.44258606 0.65276181 0.75000000 1.0
Cu Cu22 1 0.67155133 0.32865970 0.99997869 1.0
Cu Cu23 1 0.32844867 0.67134030 0.00002131 1.0
Cu Cu24 1 0.32844867 0.67134030 0.49997869 1.0
Cu Cu25 1 0.67155133 0.32865970 0.50002131 1.0
Re Re26 1 0.00000000 0.00000000 0.00000000 1.0
Re Re27 1 0.00000000 0.00000000 0.50000000 1.0
