Gd(FeGe)2

High-Entropy Materials HEA Traditional Materials TRA

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

Materials Project API

Basic Information

Formula

Gd(FeGe)2

MP-ID

mp-637965

Elements

Sites

Density

8.1065

g/cm³

Volume

84.85

Å³

Cell a

3.9533

Cell b

3.9504

Cell c

6.1064

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

Stability

Yes

Packing Fraction

X-ray Diffraction

Diffraction Pattern

Target / Radiation

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)

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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

Å³

c/a Ratio

1.5447

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.7362

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.020460

μB/Å³

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

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.633

Family

Fe-rich Multi-Component

Matrix Element

Fe · 0.400

Related Tasks

Related computation task IDs (5)

aaadmqrr aaadrgrq aaaekveu aaaeqzni aaafxgnf

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

Loading 3D structure…

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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

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