Gd2InNi2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1076993 · Space group: Cmmm (#65)

Materials Project API

Basic Information

Formula

Gd2InNi2

MP-ID

mp-1076993

Elements

Sites

Density

8.7469

g/cm³

Volume

103.79

Å³

Cell a

7.3786

Cell b

7.3786

Cell c

3.7626

α Angle

90.00

β Angle

90.00

γ Angle

149.56

Space Group

Cmmm

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
12.43	7.1198	2.9	(1,-1,0)
23.65	3.7626	1.7	(0,0,1)
23.80	3.7383	1.8	(1,0,0)
25.01	3.5599	7.8	(2,-2,0)
26.80	3.3267	2.3	(1,-1,1)
29.77	3.0014	40.5	(2,-1,0)
33.80	2.6520	100.0	(1,0,1)
34.69	2.5859	74.5	(2,-2,1)
37.91	2.3733	12.0	(3,-3,0)
38.36	2.3463	34.5	(2,-1,1)
39.26	2.2947	35.2	(3,-2,0)
46.35	1.9591	4.7	(3,-2,1)
46.90	1.9371	23.8	(1,1,0)
48.38	1.8813	21.7	(0,0,2)
50.69	1.8011	10.3	(4,-3,0)
51.33	1.7800	4.3	(4,-4,0)
53.88	1.7015	2.1	(3,-1,0)
55.22	1.6633	1.9	(2,-2,2)
56.66	1.6245	17.2	(4,-3,1)
57.26	1.6090	5.0	(4,-4,1)
57.84	1.5941	12.7	(2,-1,2)
59.64	1.5504	30.6	(3,-1,1)
61.82	1.5007	5.6	(4,-2,0)
63.06	1.4743	5.3	(3,-3,2)

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Energy Properties

Formation Energy/atom

-0.49773

eV/atom

Energy/atom

-8.99207

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-27.1489

eV/atom

Volume/atom

20.76

Å³

c/a Ratio

0.5099

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

14.2663

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.137460

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

0.3708

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

16.615%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3300

smaller = more stable mixing

VEC

5.800

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-33.378

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)

aaadmijo aaadstiz aaaekvae aaaeupdj aaafbyxg

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1076993

Reference Citation

The crystal structure and related material properties of Gd2InNi2 were obtained from the Materials Project database (MP-ID: mp-1076993, 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_Gd2InNi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.37860578
_cell_length_b   7.37860578
_cell_length_c   3.76263584
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   149.55929015
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Gd2InNi2
_chemical_formula_sum   'Gd2 In1 Ni2'
_cell_volume   103.78768489
_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  0.36297805  0.63702195  0.50000000  1.0
  Gd  Gd1  1  0.63702195  0.36297805  0.50000000  1.0
  In  In2  1  -0.00000000  0.00000000  0.00000000  1.0
  Ni  Ni3  1  0.20031101  0.79968899  -0.00000000  1.0
  Ni  Ni4  1  0.79968899  0.20031101  -0.00000000  1.0

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