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
tI
Stability
Yes
Packing Fraction
-
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 |
|---|---|---|---|
| 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) |
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
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Fe · 0.400
Element Family
3d-TM
Solute Fraction
0.600
Interstitial Fraction
0.000
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
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
3D Crystal Structure Rendering
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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
