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Gd3(CuGe)4

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-621619 · Space group: Immm (#71)

Basic Information

Formula
Gd3(CuGe)4
MP-ID
mp-621619
Elements
3
Sites
11
Density
8.6133
g/cm³
Volume
195.97
ų
Cell a
4.2265
Å
Cell b
6.6379
Å
Cell c
8.0172
Å
α Angle
114.46
°
β Angle
105.28
°
γ Angle
90.00
°
Space Group
Immm
Point Group
mmm
Crystal System
Orthorhombic
Bravais Lattice
Orthorhombic I
Stability
Yes
Packing Fraction
0.6800

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
21.97 4.0454 9.0 (1,0,-1)
23.33 3.8123 7.4 (0,1,-2)
23.33 3.8121 7.5 (0,1,1)
24.98 3.5652 1.7 (1,-1,0)
26.86 3.3190 22.7 (0,2,-1)
28.10 3.1755 10.0 (1,1,-2)
28.10 3.1754 10.0 (1,-1,-1)
34.84 2.5753 25.9 (0,1,-3)
34.84 2.5752 25.7 (0,1,2)
34.97 2.5659 88.8 (1,2,-2)
34.97 2.5659 88.9 (1,-2,0)
36.00 2.4949 100.0 (1,1,-3)
36.00 2.4948 99.8 (1,-1,-2)
38.63 2.3308 6.4 (1,0,-3)
38.67 2.3284 34.5 (0,0,3)
39.58 2.2770 12.0 (1,2,-3)
39.58 2.2769 6.1 (1,-2,-1)
39.58 2.2769 6.1 (1,2,0)
42.79 2.1132 75.4 (2,0,-1)
45.38 1.9986 28.7 (0,3,-3)
45.38 1.9985 28.6 (0,3,0)
46.32 1.9603 1.4 (1,-3,1)
47.58 1.9113 3.8 (0,1,-4)
47.58 1.9112 3.9 (0,1,3)
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Energy Properties

Formation Energy/atom
-0.62045
eV/atom
Energy/atom
-7.63111
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-21.4730
eV/atom
Volume/atom
17.82
ų
c/a Ratio
-

Electronic Properties

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

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
7.0328
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.035890
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Cu · 0.364
Element Family
3d-TM
Solute Fraction
0.636
Interstitial Fraction
0.000

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0901
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
9.0628
J/mol·K
Ω Parameter
0.4034
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
16.912%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3395
smaller = more stable mixing
VEC
6.273
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-30.700
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9922
SS Former
0
Phase Tendency
AM

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.608
Family
Cu-rich Multi-Component
Matrix Element
Cu · 0.364

Related Tasks

Related computation task IDs (4)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-621619
Reference Citation

The crystal structure and related material properties of Gd3(CuGe)4 were obtained from the Materials Project database (MP-ID: mp-621619, 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_Gd3(CuGe)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.22647828
_cell_length_b   6.63792783
_cell_length_c   8.01723204
_cell_angle_alpha   114.45861661
_cell_angle_beta   105.28302390
_cell_angle_gamma   90.00000213
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Gd3(CuGe)4
_chemical_formula_sum   'Gd3 Cu4 Ge4'
_cell_volume   195.96746816
_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  0.13148759  0.13152878  0.26297518  1.0
  Gd  Gd1  1  0.00000000  0.50000000  -0.00000000  1.0
  Gd  Gd2  1  0.86851241  0.86847122  0.73702482  1.0
  Cu  Cu3  1  0.33159294  0.14371566  0.66318489  1.0
  Cu  Cu4  1  0.66840706  0.85628434  0.33681511  1.0
  Cu  Cu5  1  0.66807474  0.48026822  0.33614947  1.0
  Cu  Cu6  1  0.33192526  0.51973178  0.66385053  1.0
  Ge  Ge7  1  0.50008385  0.80964009  0.00016769  1.0
  Ge  Ge8  1  0.78329597  0.28345603  0.56659094  1.0
  Ge  Ge9  1  0.21670403  0.71654397  0.43340906  1.0
  Ge  Ge10  1  0.49991615  0.19035991  0.99983231  1.0
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