CeGd2(GaNi)3

High-Entropy Materials HEA

MP-ID: mp-3252550 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

CeGd2(GaNi)3

MP-ID

mp-3252550

Elements

Sites

Density

8.6332

g/cm³

Volume

161.54

Å³

Cell a

7.0406

Cell b

6.9625

Cell c

3.8196

α Angle

90.00

β Angle

90.00

γ Angle

120.37

Space Group

Amm2

Point Group

mm2

Crystal System

Orthorhombic

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
23.29	3.8196	8.5	(0,0,1)
25.30	3.5203	6.3	(2,-1,0)
25.59	3.4810	11.0	(1,1,0)
27.59	3.2335	2.4	(1,0,1)
27.68	3.2232	3.5	(0,1,1)
29.41	3.0372	23.4	(2,0,0)
29.75	3.0035	6.6	(0,2,0)
34.65	2.5886	43.4	(2,-1,1)
34.87	2.5728	100.0	(1,1,1)
37.85	2.3773	92.4	(2,0,1)
38.12	2.3610	48.8	(0,2,1)
39.11	2.3033	28.0	(3,-1,0)
39.44	2.2849	11.6	(2,1,0)
39.44	2.2849	11.6	(2,-3,0)
39.63	2.2740	24.0	(1,2,0)
44.76	2.0248	7.7	(3,0,0)
44.76	2.0248	7.7	(3,-3,0)
45.29	2.0023	8.2	(0,3,0)
46.01	1.9725	5.3	(3,-1,1)
46.30	1.9608	7.1	(2,1,1)
46.48	1.9540	4.4	(1,2,1)
47.61	1.9098	35.8	(0,0,2)
51.95	1.7602	3.0	(4,-2,0)
52.58	1.7405	2.1	(2,2,0)

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Energy Properties

Formation Energy/atom

-0.59773

eV/atom

Energy/atom

-21.47641

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-21.4764

eV/atom

Volume/atom

17.95

Å³

c/a Ratio

0.5425

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

14.5514

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.090080

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ga · 0.333

Element Family

PostTransition-Noble

Solute Fraction

0.667

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.3108

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.8979

J/mol·K

Ω Parameter

0.3635

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

17.044%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3270

smaller = more stable mixing

VEC

5.333

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-34.415

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9455

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahdbmc

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3252550

Reference Citation

The crystal structure and related material properties of CeGd2(GaNi)3 were obtained from the Materials Project database (MP-ID: mp-3252550, 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_CeGd2(GaNi)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.04062275
_cell_length_b   6.96250684
_cell_length_c   3.81962888
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.37182846
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CeGd2(GaNi)3
_chemical_formula_sum   'Ce1 Gd2 Ga3 Ni3'
_cell_volume   161.54334612
_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
  Ce  Ce0  1  0.57797177  1.00000000  0.50000000  1.0
  Gd  Gd1  1  0.00137166  0.58455589  0.50000000  1.0
  Gd  Gd2  1  0.41681577  0.41544411  0.50000000  1.0
  Ga  Ga3  1  0.23172655  0.00000000  0.00000000  1.0
  Ga  Ga4  1  0.76120788  0.75811912  0.00000000  1.0
  Ga  Ga5  1  0.00308876  0.24188088  0.00000000  1.0
  Ni  Ni6  1  0.66518225  0.31497668  0.00000000  1.0
  Ni  Ni7  1  0.35020457  0.68502332  0.00000000  1.0
  Ni  Ni8  1  0.99243078  0.00000000  0.50000000  1.0

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