Gd2(Zn2Ge)3
High-Entropy Materials HEA Traditional Materials TRAMP-ID: mp-1181470 · Space group: P-62m (#189)
Basic Information
Formula
Gd2(Zn2Ge)3
MP-ID
mp-1181470
Elements
3
Sites
11
Density
6.9767
g/cm³
Volume
220.13
ų
Cell a
8.7473
Å
Cell b
8.7475
Å
Cell c
3.3220
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P-62m
Point Group
-6m2
Crystal System
Hexagonal
Bravais Lattice
hP
Stability
No
Packing Fraction
0.7405
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 11.68 | 7.5755 | 14.9 | (1,-1,0,0) |
| 11.68 | 7.5755 | 14.9 | (0,1,-1,0) |
| 11.68 | 7.5753 | 14.9 | (1,0,-1,0) |
| 20.30 | 4.3738 | 26.7 | (1,-2,1,0) |
| 20.30 | 4.3736 | 26.7 | (2,-1,-1,0) |
| 20.30 | 4.3736 | 26.7 | (1,1,-2,0) |
| 23.49 | 3.7878 | 7.4 | (2,-2,0,0) |
| 23.49 | 3.7878 | 7.4 | (0,2,-2,0) |
| 23.49 | 3.7877 | 7.4 | (2,0,-2,0) |
| 26.84 | 3.3220 | 5.5 | (0,0,0,1) |
| 29.36 | 3.0424 | 2.0 | (0,1,-1,1) |
| 29.36 | 3.0424 | 2.0 | (1,0,-1,1) |
| 29.36 | 3.0423 | 2.0 | (1,-1,0,-1) |
| 29.36 | 3.0423 | 2.0 | (1,-1,0,1) |
| 29.36 | 3.0422 | 2.0 | (1,0,-1,-1) |
| 29.36 | 3.0422 | 2.0 | (0,1,-1,-1) |
| 31.24 | 2.8633 | 81.8 | (2,-3,1,0) |
| 31.24 | 2.8633 | 81.8 | (1,-3,2,0) |
| 31.24 | 2.8632 | 81.8 | (3,-2,-1,0) |
| 31.24 | 2.8632 | 81.8 | (1,2,-3,0) |
| 31.24 | 2.8632 | 81.8 | (3,-1,-2,0) |
| 31.24 | 2.8632 | 81.8 | (2,1,-3,0) |
| 33.88 | 2.6455 | 94.6 | (1,1,-2,1) |
| 33.88 | 2.6455 | 94.6 | (1,-2,1,-1) |
Energy Properties
Formation Energy/atom
-0.19455
eV/atom
Energy/atom
-4.70181
eV/atom
Energy above Hull
0.2031
eV/atom
Uncorrected Energy
-4.7018
eV/atom
Volume/atom
20.01
ų
c/a Ratio
0.3798
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
14.2543
μB
Mag. Ordering
FM
Mag. Sites
2
Magnetization/Volume
0.064750
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Zn · 0.545
Element Family
3d-TM
Solute Fraction
0.455
Interstitial Fraction
0.000
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.9949
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.2718
J/mol·K
Ω Parameter
0.3091
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
13.784%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.2681
smaller = more stable mixing
VEC
8.182
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-26.667
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9056
SS Former
0
Phase Tendency
AM
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.569
Family
Zn-based Alloy
Matrix Element
Zn · 0.545
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1181470
Reference Citation
The crystal structure and related material properties of Gd2(Zn2Ge)3 were obtained from the Materials Project database (MP-ID: mp-1181470, 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
3D Crystal Structure Rendering
Loading 3D structure…
Style: Ball & Stick
|
Drag to rotate · Scroll to zoom · Right-click to pan
Raw CIF Data
# generated using pymatgen
data_Gd2(Zn2Ge)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.74728800
_cell_length_b 8.74751324
_cell_length_c 3.32197400
_cell_angle_alpha 89.99703375
_cell_angle_beta 89.99865272
_cell_angle_gamma 120.00095214
_symmetry_Int_Tables_number 1
_chemical_formula_structural Gd2(Zn2Ge)3
_chemical_formula_sum 'Gd2 Zn6 Ge3'
_cell_volume 220.13075706
_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 0.66666400 0.33332300 0.00001100 1.0
Gd Gd1 1 0.33332300 0.66667000 0.99999200 1.0
Zn Zn2 1 0.75017500 0.99999800 0.50000000 1.0
Zn Zn3 1 0.00000200 0.75017300 0.50000100 1.0
Zn Zn4 1 0.21740700 0.99999700 0.00000200 1.0
Zn Zn5 1 0.78259000 0.78259300 0.99999900 1.0
Zn Zn6 1 0.24982200 0.24982800 0.49999900 1.0
Zn Zn7 1 0.00000100 0.21741400 0.00000100 1.0
Ge Ge8 1 0.45694100 0.99996600 0.49999100 1.0
Ge Ge9 1 0.54303700 0.54306100 0.50000400 1.0
Ge Ge10 1 0.00003800 0.45697700 0.49999900 1.0
