Gd(NiGe)2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-646399 · Space group: I4/mmm (#139)

Materials Project API

Basic Information

Formula

Gd(NiGe)2

MP-ID

mp-646399

Elements

Sites

Density

8.6624

g/cm³

Volume

80.50

Å³

Cell a

5.6741

Cell b

5.6741

Cell c

5.6741

α Angle

138.13

β Angle

138.13

γ Angle

60.70

Space Group

I4/mmm

Point Group

4/mmm

Crystal System

Tetragonal

Bravais Lattice

Stability

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 22)

2θ	d (Å)	I	hkl
23.75	3.7462	9.7	(1,0,0)
31.20	2.8670	28.7	(0,0,1)
35.30	2.5427	100.0	(2,1,-1)
36.31	2.4741	95.6	(1,1,0)
36.71	2.4483	5.6	(2,2,-2)
44.70	2.0273	66.1	(1,-1,1)
48.92	1.8618	7.9	(2,2,-1)
51.24	1.7829	2.6	(1,0,1)
51.84	1.7636	26.7	(3,2,-2)
58.20	1.5851	46.8	(2,1,0)
59.17	1.5615	5.3	(3,1,-1)
65.07	1.4335	20.8	(0,0,2)
65.85	1.4184	20.8	(3,3,-2)
70.81	1.3306	20.8	(3,2,-1)
73.92	1.2822	5.2	(1,-1,2)
76.25	1.2487	10.5	(3,0,0)
76.86	1.2403	20.1	(2,0,1)
77.10	1.2371	2.4	(2,2,0)
78.07	1.2241	5.9	(4,4,-4)
85.49	1.1358	2.6	(3,1,0)
86.44	1.1258	3.4	(4,4,-3)
87.74	1.1124	6.0	(4,1,-1)

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Energy Properties

Formation Energy/atom

0.33115

eV/atom

Energy/atom

-6.64534

eV/atom

Energy above Hull

0.8615

eV/atom

Uncorrected Energy

-19.7172

eV/atom

Volume/atom

16.10

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

7.4265

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.092260

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ni · 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

0.6140

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

16.375%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3073

smaller = more stable mixing

VEC

6.200

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-21.322

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9602

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.433

Family

Ni-rich Multi-Component

Matrix Element

Ni · 0.400

Related Tasks

Related computation task IDs (5)

aaadmjcv aaadsyoj aaaemkvo aaaeulna aaafwygm

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-646399

Reference Citation

The crystal structure and related material properties of Gd(NiGe)2 were obtained from the Materials Project database (MP-ID: mp-646399, 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(NiGe)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.67412196
_cell_length_b   5.67412196
_cell_length_c   5.67412196
_cell_angle_alpha   138.13300762
_cell_angle_beta   138.13300762
_cell_angle_gamma   60.69935224
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Gd(NiGe)2
_chemical_formula_sum   'Gd1 Ni2 Ge2'
_cell_volume   80.49574132
_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  0.00000000  0.00000000  -0.00000000  1.0
  Ni  Ni1  1  0.25000000  0.75000000  0.50000000  1.0
  Ni  Ni2  1  0.75000000  0.25000000  0.50000000  1.0
  Ge  Ge3  1  0.36983179  0.36983179  0.00000000  1.0
  Ge  Ge4  1  0.63016821  0.63016821  -0.00000000  1.0

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