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Gd(FeGe)2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-637965 · Space group: I4/mmm (#139)

Basic Information

Formula
Gd(FeGe)2
MP-ID
mp-637965
Elements
3
Sites
5
Density
8.1065
g/cm³
Volume
84.85
ų
Cell a
3.9533
Å
Cell b
3.9504
Å
Cell c
6.1064
Å
α Angle
108.74
°
β Angle
108.93
°
γ Angle
89.97
°
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
16.31 5.4332 20.8 (0,0,1)
23.95 3.7158 5.6 (0,1,0)
23.95 3.7158 5.4 (1,0,-1)
23.96 3.7143 5.3 (1,0,0)
23.99 3.7095 5.0 (0,1,-1)
32.02 2.7952 53.5 (1,1,-1)
32.04 2.7936 53.4 (1,-1,0)
32.97 2.7166 23.1 (0,0,2)
33.52 2.6733 75.5 (0,1,1)
33.55 2.6715 76.8 (1,0,-2)
33.57 2.6698 78.1 (1,0,1)
33.61 2.6662 80.0 (0,1,-2)
36.12 2.4870 95.7 (1,1,0)
36.12 2.4868 96.5 (1,-1,-1)
36.16 2.4841 93.6 (1,1,-2)
36.19 2.4821 92.6 (1,-1,1)
45.91 1.9766 100.0 (2,0,-1)
45.95 1.9752 99.7 (0,2,-1)
46.58 1.9498 6.0 (1,-1,-2)
46.59 1.9495 6.0 (1,1,1)
46.66 1.9467 6.0 (1,1,-3)
46.69 1.9453 6.1 (1,-1,2)
47.71 1.9063 42.9 (0,1,2)
47.74 1.9050 42.4 (1,0,-3)
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Energy Properties

Formation Energy/atom
-0.44819
eV/atom
Energy/atom
-8.50064
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-20.4434
eV/atom
Volume/atom
16.97
ų
c/a Ratio
1.5447

Electronic Properties

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

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
1.7362
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.020460
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Fe · 0.400
Element Family
3d-TM
Solute Fraction
0.600
Interstitial Fraction
0.000

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0549
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.7706
J/mol·K
Ω Parameter
1.4725
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
15.986%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.2990
smaller = more stable mixing
VEC
5.400
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-9.089
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9602
SS Former
0
Phase Tendency
IM

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.633
Family
Fe-rich Multi-Component
Matrix Element
Fe · 0.400

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-637965
Reference Citation

The crystal structure and related material properties of Gd(FeGe)2 were obtained from the Materials Project database (MP-ID: mp-637965, 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(FeGe)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.95325263
_cell_length_b   3.95040884
_cell_length_c   6.10644390
_cell_angle_alpha   108.74037002
_cell_angle_beta   108.93091375
_cell_angle_gamma   89.96785761
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Gd(FeGe)2
_chemical_formula_sum   'Gd1 Fe2 Ge2'
_cell_volume   84.84953148
_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  0.99278136  0.00201780  0.00026686  1.0
  Fe  Fe1  1  0.24363889  0.75518503  0.50021785  1.0
  Fe  Fe2  1  0.74226755  0.24930318  0.50064837  1.0
  Ge  Ge3  1  0.37730692  0.38926132  0.77050676  1.0
  Ge  Ge4  1  0.60834828  0.61482267  0.23008617  1.0
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