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Gd(Al2Cu)4

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-973553 · Space group: I4/mmm (#139)

Basic Information

Formula
Gd(Al2Cu)4
MP-ID
mp-973553
Elements
3
Sites
13
Density
5.3488
g/cm³
Volume
194.74
ų
Cell a
5.0952
Å
Cell b
6.6924
Å
Cell c
6.6923
Å
α Angle
98.46
°
β Angle
67.49
°
γ Angle
112.51
°
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
14.33 6.1824 56.7 (0,1,0)
14.33 6.1823 56.7 (0,0,1)
20.14 4.4091 27.3 (1,-1,1)
20.17 4.4019 27.1 (1,0,1)
20.17 4.4019 27.1 (1,-1,0)
20.20 4.3959 26.9 (1,0,0)
20.31 4.3728 14.8 (0,1,-1)
20.32 4.3703 14.8 (0,1,1)
28.73 3.1069 19.6 (1,-2,1)
28.73 3.1069 19.6 (1,-1,2)
28.76 3.1039 19.6 (1,-2,0)
28.76 3.1039 19.6 (1,0,2)
28.81 3.0993 19.5 (1,1,1)
28.81 3.0993 19.5 (1,-1,-1)
28.82 3.0977 19.5 (1,1,0)
28.82 3.0977 19.5 (1,0,-1)
28.88 3.0912 80.3 (0,2,0)
28.88 3.0911 80.3 (0,0,2)
32.37 2.7655 16.6 (0,2,-1)
32.37 2.7654 16.6 (0,1,-2)
32.39 2.7642 16.6 (0,2,1)
32.39 2.7642 16.6 (0,1,2)
35.23 2.5476 4.7 (2,-1,1)
35.42 2.5341 29.8 (1,-2,2)
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Energy Properties

Formation Energy/atom
-0.34172
eV/atom
Energy/atom
-11.16025
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-11.1603
eV/atom
Volume/atom
14.98
ų
c/a Ratio
1.3135

Electronic Properties

Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
7.2435
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.037190
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
0.7927
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
9.270%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.1884
smaller = more stable mixing
VEC
5.462
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-10.036
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
0.775
Family
Al-based Alloy
Matrix Element
Al · 0.615

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-973553
Reference Citation

The crystal structure and related material properties of Gd(Al2Cu)4 were obtained from the Materials Project database (MP-ID: mp-973553, 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_Gd(Al2Cu)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.09517460
_cell_length_b   6.69240503
_cell_length_c   6.69233017
_cell_angle_alpha   98.45900128
_cell_angle_beta   67.48578791
_cell_angle_gamma   112.51377509
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Gd(Al2Cu)4
_chemical_formula_sum   'Gd1 Al8 Cu4'
_cell_volume   194.74278130
_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
  Gd  Gd0  1  0.00000000  0.00000000  0.00000000  1.0
  Al  Al1  1  0.28060885  0.78037401  0.21963356  1.0
  Al  Al2  1  0.50000096  0.21953141  0.21952997  1.0
  Al  Al3  1  0.65108165  0.65147373  0.34851593  1.0
  Al  Al4  1  -0.00000679  0.34841291  0.34841659  1.0
  Al  Al5  1  0.00000679  0.65158609  0.65158241  1.0
  Al  Al6  1  0.34891935  0.34852627  0.65148307  1.0
  Al  Al7  1  0.71939215  0.21962699  0.78036644  1.0
  Al  Al8  1  0.49999904  0.78046959  0.78047103  1.0
  Cu  Cu9  1  0.00000000  0.50000000  0.00000000  1.0
  Cu  Cu10  1  0.50000000  0.50000000  -0.00000000  1.0
  Cu  Cu11  1  0.00000000  0.00000000  0.50000000  1.0
  Cu  Cu12  1  0.50000100  0.00000000  0.50000000  1.0
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