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Er(Al2Cu)4

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1104269 · Space group: I4/mmm (#139)

Basic Information

Formula
Er(Al2Cu)4
MP-ID
mp-1104269
Elements
3
Sites
13
Density
5.3441
g/cm³
Volume
198.02
ų
Cell a
6.7297
Å
Cell b
6.7297
Å
Cell c
6.7297
Å
α Angle
98.28
°
β Angle
98.28
°
γ Angle
135.39
°
Space Group
I4/mmm
Point Group
4/mmm
Crystal System
Tetragonal
Bravais Lattice
Tetragonal I
Stability
Yes
Packing Fraction
0.7400

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
14.23 6.2261 42.4 (1,-1,0)
20.10 4.4186 38.6 (1,0,-1)
20.17 4.4025 7.0 (1,-1,1)
28.62 3.1187 53.3 (2,-1,0)
28.68 3.1130 52.3 (2,-2,0)
32.15 2.7844 22.9 (2,-2,1)
35.13 2.5542 1.8 (1,1,-1)
35.27 2.5449 40.0 (2,-1,-2)
38.08 2.3631 8.2 (1,1,-2)
40.85 2.2093 100.0 (2,0,-2)
40.96 2.2033 66.6 (3,-2,-1)
41.00 2.2013 63.2 (2,-2,2)
43.61 2.0754 7.7 (3,-3,0)
45.96 1.9746 18.0 (3,-1,-1)
46.07 1.9703 1.3 (3,-2,-2)
46.10 1.9689 9.8 (3,-3,1)
48.36 1.8822 14.8 (2,0,-3)
53.03 1.7268 7.1 (3,-3,2)
54.92 1.6718 2.8 (2,1,-2)
55.17 1.6649 12.8 (4,-3,-1)
57.19 1.6107 6.9 (1,1,-4)
59.11 1.5629 7.1 (2,1,-3)
59.26 1.5594 37.5 (4,-2,0)
59.35 1.5572 6.3 (4,-3,-2)
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Energy Properties

Formation Energy/atom
-0.29997
eV/atom
Energy/atom
-4.21759
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-4.2176
eV/atom
Volume/atom
15.23
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
0.0586
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000300
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Al · 0.615
Element Family
PostTransition-Noble
Solute Fraction
0.385
Interstitial Fraction
0.000

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.8587
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
7.1396
J/mol·K
Ω Parameter
10.6606
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
8.501%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.1809
smaller = more stable mixing
VEC
6.154
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-0.757
kJ/mol; negative = exothermic mixing
Entropy Norm
0.7817
SS Former
0
Phase Tendency
IM

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.759
Family
Al-based Alloy
Matrix Element
Al · 0.615

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-1104269
Reference Citation

The crystal structure and related material properties of Er(Al2Cu)4 were obtained from the Materials Project database (MP-ID: mp-1104269, 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

BibTeX
@article{Horton2025,
  author  = {Horton, Matthew K. and Huck, Patrick and Yang, Ruo Xi and Munro, Jason M. and Dwaraknath, Shyam and Ganose, Alex M. and Kingsbury, Ryan S. and Wen, Mingjian and Shen, Jimmy X. and Mathis, Tyler S. and Kaplan, Aaron D. and Berket, Karlo and Riebesell, Janosh and George, Janine and Rosen, Andrew S. and Spotte-Smith, Evan W. C. and McDermott, Matthew J. and Cohen, Orion A. and Dunn, Alex and Kuner, Matthew C. and Rignanese, Gian-Marco and Petretto, Guido and Waroquiers, David and Griffin, Sinead M. and Neaton, Jeffrey B. and Chrzan, Daryl C. and Asta, Mark and Hautier, Geoffroy and Cholia, Shreyas and Ceder, Gerbrand and Ong, Shyue Ping and Jain, Anubhav and Persson, Kristin A.},
  title   = {Accelerated data-driven materials science with the Materials Project},
  journal = {Nature Materials},
  year    = {2025},
  volume  = {24},
  number  = {10},
  pages   = {1522--1532},
  month   = {oct},
  doi     = {10.1038/s41563-025-02272-0},
  issn    = {1476-4660},
  url     = {https://doi.org/10.1038/s41563-025-02272-0},
  abstract = {The Materials Project was launched formally in 2011 to drive materials discovery forwards through high-throughput computation and open data. More than a decade later, the Materials Project has become an indispensable tool used by more than 600,000 materials researchers around the world. This Perspective describes how the Materials Project, as a data platform and a software ecosystem, has helped to shape research in data-driven materials science. We cover how sustainable software and computational methods have accelerated materials design while becoming more open source and collaborative in nature. Next, we present cases where the Materials Project was used to understand and discover functional materials. We then describe our efforts to meet the needs of an expanding user base, through technical infrastructure updates ranging from data architecture and cloud resources to interactive web applications. Finally, we discuss opportunities to better aid the research community, with the vision that more accessible and easy-to-understand materials data will result in democratized materials knowledge and an increasingly collaborative community.}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# generated using pymatgen
data_Er(Al2Cu)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.72964895
_cell_length_b   6.72964895
_cell_length_c   6.72964895
_cell_angle_alpha   98.28258062
_cell_angle_beta   98.28258062
_cell_angle_gamma   135.38884210
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Er(Al2Cu)4
_chemical_formula_sum   'Er1 Al8 Cu4'
_cell_volume   198.02389895
_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
  Er  Er0  1  0.00000000  0.00000000  0.00000000  1.0
  Al  Al1  1  0.00000000  0.34749900  0.34749900  1.0
  Al  Al2  1  0.00000000  0.65250100  0.65250100  1.0
  Al  Al3  1  0.65250100  0.00000000  0.65250100  1.0
  Al  Al4  1  0.34749900  0.00000000  0.34749900  1.0
  Al  Al5  1  0.50000000  0.28235700  0.78235700  1.0
  Al  Al6  1  0.50000000  0.71764300  0.21764300  1.0
  Al  Al7  1  0.71764300  0.50000000  0.21764300  1.0
  Al  Al8  1  0.28235700  0.50000000  0.78235700  1.0
  Cu  Cu9  1  0.00000000  0.00000000  0.50000000  1.0
  Cu  Cu10  1  0.50000000  0.50000000  0.50000000  1.0
  Cu  Cu11  1  0.50000000  0.00000000  0.00000000  1.0
  Cu  Cu12  1  0.00000000  0.50000000  0.00000000  1.0
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