Gd2Tm(InNi)3

High-Entropy Materials HEA

MP-ID: mp-3252593 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

Gd2Tm(InNi)3

MP-ID

mp-3252593

Elements

Sites

Density

9.2393

g/cm³

Volume

180.44

Å³

Cell a

7.4290

Cell b

7.4395

Cell c

3.7681

α Angle

90.00

β Angle

90.00

γ Angle

119.95

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
23.92	3.7198	7.7	(1,1,0)
23.96	3.7145	3.6	(2,-1,0)
27.42	3.2530	2.0	(0,1,1)
27.43	3.2519	5.0	(1,0,1)
27.68	3.2229	4.5	(0,2,0)
27.72	3.2184	8.9	(2,0,0)
33.86	2.6472	100.0	(1,1,1)
33.89	2.6453	51.1	(2,-1,1)
36.69	2.4492	40.1	(0,2,1)
36.72	2.4472	74.1	(2,0,1)
36.90	2.4358	27.7	(1,2,0)
36.93	2.4343	28.4	(2,1,0)
36.96	2.4319	28.1	(3,-1,0)
42.05	2.1486	10.7	(0,3,0)
42.12	2.1456	22.9	(3,0,0)
44.28	2.0456	5.0	(1,2,1)
44.30	2.0447	5.7	(2,1,1)
44.33	2.0433	5.8	(3,-1,1)
48.31	1.8840	30.0	(0,0,2)
48.98	1.8599	2.4	(2,2,0)
51.10	1.7876	7.5	(1,3,0)
51.14	1.7860	7.2	(3,1,0)
51.19	1.7846	7.8	(4,-1,0)
54.60	1.6808	1.9	(1,1,2)

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Energy Properties

Formation Energy/atom

-0.52102

eV/atom

Energy/atom

-25.58724

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-25.5872

eV/atom

Volume/atom

20.05

Å³

c/a Ratio

0.5072

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

14.9311

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.082750

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

In · 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

0.5491

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

14.985%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3012

smaller = more stable mixing

VEC

6.444

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-25.276

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9455

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahdbnt

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3252593

Reference Citation

The crystal structure and related material properties of Gd2Tm(InNi)3 were obtained from the Materials Project database (MP-ID: mp-3252593, 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_Gd2Tm(InNi)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.42898153
_cell_length_b   7.43951115
_cell_length_c   3.76808446
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.95319115
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Gd2Tm(InNi)3
_chemical_formula_sum   'Gd2 Tm1 In3 Ni3'
_cell_volume   180.43865951
_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  0.00063602  0.41265999  0.50000000  1.0
  Gd  Gd1  1  0.58797603  0.58734001  0.50000000  1.0
  Tm  Tm2  1  0.41101041  0.00000000  0.50000000  1.0
  In  In3  1  0.74440961  0.00000000  0.00000000  1.0
  In  In4  1  0.00383809  0.75078791  0.00000000  1.0
  In  In5  1  0.25305119  0.24921209  0.00000000  1.0
  Ni  Ni6  1  0.33539855  0.67151017  0.00000000  1.0
  Ni  Ni7  1  0.66388838  0.32848983  0.00000000  1.0
  Ni  Ni8  1  0.99979072  0.00000000  0.50000000  1.0

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