Gd2AlNi2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1071506 · Space group: Immm (#71)

Materials Project API

Basic Information

Formula

Gd2AlNi2

MP-ID

mp-1071506

Elements

Sites

Density

7.8719

g/cm³

Volume

96.80

Å³

Cell a

5.4623

Cell b

5.4623

Cell c

5.4623

α Angle

135.12

β Angle

119.90

γ Angle

78.04

Space Group

Immm

Point Group

mmm

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
19.30	4.5979	12.0	(1,0,0)
20.93	4.2437	9.5	(1,1,-1)
26.89	3.3162	70.9	(0,0,1)
32.74	2.7351	13.3	(1,-1,1)
34.32	2.6130	100.0	(1,1,0)
35.73	2.5129	27.7	(2,1,-1)
38.45	2.3411	43.5	(1,2,-1)
39.19	2.2990	48.7	(2,0,0)
40.87	2.2082	37.4	(1,0,1)
42.61	2.1219	12.5	(2,2,-2)
43.40	2.0849	30.2	(1,-1,-1)
47.91	1.8988	2.3	(0,1,1)
48.66	1.8713	2.4	(0,2,0)
51.10	1.7873	3.0	(2,2,-1)
51.37	1.7786	2.2	(2,1,0)
54.96	1.6706	15.1	(1,-1,2)
55.41	1.6581	6.3	(0,0,2)
56.79	1.6212	10.9	(3,2,-2)
57.43	1.6046	14.2	(1,2,0)
58.73	1.5722	4.9	(2,3,-2)
59.46	1.5545	13.0	(2,0,1)
59.89	1.5444	27.4	(1,1,1)
60.40	1.5326	9.6	(3,0,0)
62.45	1.4871	7.8	(1,3,-1)

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Energy Properties

Formation Energy/atom

-0.51572

eV/atom

Energy/atom

-9.20734

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-9.2073

eV/atom

Volume/atom

19.36

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

14.2418

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.147130

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Gd · 0.400

Element Family

Lanthanide

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

0.3453

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

16.845%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3183

smaller = more stable mixing

VEC

5.800

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-38.400

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9602

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.468

Family

Gd-rich Multi-Component

Matrix Element

Gd · 0.400

Related Tasks

Related computation task IDs (5)

aaadmlkm aaadsbli aaaefwvc aaaeukmj aaafjiqm

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1071506

Reference Citation

The crystal structure and related material properties of Gd2AlNi2 were obtained from the Materials Project database (MP-ID: mp-1071506, 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_Gd2AlNi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.46228350
_cell_length_b   5.46228350
_cell_length_c   5.46228350
_cell_angle_alpha   135.12359929
_cell_angle_beta   119.90477033
_cell_angle_gamma   78.04224513
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Gd2AlNi2
_chemical_formula_sum   'Gd2 Al1 Ni2'
_cell_volume   96.79594346
_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  0.29441300  0.79441300  0.50000000  1.0
  Gd  Gd1  1  0.70558700  0.20558700  0.50000000  1.0
  Al  Al2  1  0.00000000  0.00000000  0.00000000  1.0
  Ni  Ni3  1  0.73009500  0.50000000  0.23009500  1.0
  Ni  Ni4  1  0.26990500  0.50000000  0.76990500  1.0

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