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Gd(Al2Fe)4

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1104719 · Space group: I4/mmm (#139)

Basic Information

Formula
Gd(Al2Fe)4
MP-ID
mp-1104719
Elements
3
Sites
13
Density
4.9166
g/cm³
Volume
201.46
ų
Cell a
5.1038
Å
Cell b
6.7812
Å
Cell c
6.7812
Å
α Angle
81.86
°
β Angle
67.89
°
γ Angle
67.89
°
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
14.10 6.2827 49.2 (0,1,0)
19.99 4.4425 4.7 (0,1,1)
20.06 4.4256 44.5 (1,1,1)
28.41 3.1414 44.0 (0,2,0)
28.47 3.1353 59.7 (1,2,1)
31.85 2.8097 28.3 (0,2,1)
35.03 2.5616 47.7 (1,2,2)
35.17 2.5519 3.8 (2,1,1)
38.06 2.3643 9.3 (2,2,1)
40.62 2.2213 71.1 (0,2,2)
40.66 2.2191 78.1 (1,3,1)
40.78 2.2128 100.0 (2,2,2)
43.20 2.0942 9.9 (0,3,0)
45.66 1.9868 8.3 (0,3,1)
45.70 1.9852 1.5 (1,3,2)
45.81 1.9807 19.6 (2,3,1)
48.17 1.8890 17.9 (2,3,2)
52.52 1.7425 7.0 (0,3,2)
54.69 1.6782 14.8 (1,3,3)
54.95 1.6709 3.2 (3,2,2)
56.88 1.6189 8.8 (2,4,1)
58.79 1.5707 14.4 (0,4,0)
58.82 1.5699 5.7 (1,4,2)
58.91 1.5677 36.8 (2,4,2)
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Energy Properties

Formation Energy/atom
-0.41002
eV/atom
Energy/atom
-6.40393
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-6.4039
eV/atom
Volume/atom
15.50
ų
c/a Ratio
1.3287

Electronic Properties

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

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
12.7506
μB
Mag. Ordering
FM
Mag. Sites
5
Magnetization/Volume
0.063290
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
0.5561
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
9.765%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.1628
smaller = more stable mixing
VEC
4.538
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-16.095
kJ/mol; negative = exothermic mixing
Entropy Norm
0.7817
SS Former
0
Phase Tendency
AM

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.711
Family
Al-based Alloy
Matrix Element
Al · 0.615

Related Tasks

Related computation task IDs (1)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-1104719
Reference Citation

The crystal structure and related material properties of Gd(Al2Fe)4 were obtained from the Materials Project database (MP-ID: mp-1104719, 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(Al2Fe)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.10375200
_cell_length_b   6.78118467
_cell_length_c   6.78118467
_cell_angle_alpha   81.85871374
_cell_angle_beta   67.89425664
_cell_angle_gamma   67.89425664
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Gd(Al2Fe)4
_chemical_formula_sum   'Gd1 Al8 Fe4'
_cell_volume   201.45731178
_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  0.00000000  0.33976700  0.66023300  1.0
  Al  Al2  1  0.00000000  0.66023300  0.33976700  1.0
  Al  Al3  1  0.66023300  0.33976700  0.33976700  1.0
  Al  Al4  1  0.33976700  0.66023300  0.66023300  1.0
  Al  Al5  1  0.50000000  0.77953300  0.22046700  1.0
  Al  Al6  1  0.50000000  0.22046700  0.77953300  1.0
  Al  Al7  1  0.72046700  0.77953300  0.77953300  1.0
  Al  Al8  1  0.27953300  0.22046700  0.22046700  1.0
  Fe  Fe9  1  0.00000000  0.00000000  0.50000000  1.0
  Fe  Fe10  1  0.50000000  0.00000000  0.50000000  1.0
  Fe  Fe11  1  0.50000000  0.50000000  0.00000000  1.0
  Fe  Fe12  1  0.00000000  0.50000000  0.00000000  1.0
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