Tb2In(Ga2Ni3)3

High-Entropy Materials HEA

MP-ID: mp-3292480 · Space group: P6/mmm (#191)

Materials Project API

Basic Information

Formula

Tb2In(Ga2Ni3)3

MP-ID

mp-3292480

Elements

Sites

Density

8.7711

g/cm³

Volume

261.12

Å³

Cell a

3.8678

Cell b

8.8289

Cell c

8.8293

α Angle

120.00

β Angle

90.00

γ Angle

90.00

Space Group

P6/mmm

Point Group

6/mmm

Crystal System

Hexagonal

Bravais Lattice

Stability

Yes

Packing Fraction

0.7405

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
11.57	7.6465	1.1	(0,0,0,1)
11.57	7.6462	2.3	(0,1,-1,-1)
23.27	3.8233	1.1	(0,0,0,2)
23.27	3.8231	2.2	(0,2,-2,-2)
25.81	3.4514	15.4	(1,0,-1,1)
25.81	3.4513	30.7	(1,1,-2,-1)
30.73	2.9092	10.6	(1,1,-2,-2)
30.73	2.9091	5.3	(1,2,-3,-1)
32.94	2.7191	14.7	(1,0,-1,2)
32.94	2.7190	29.1	(1,2,-3,-2)
35.21	2.5489	27.4	(0,0,0,3)
35.21	2.5487	54.9	(0,3,-3,-3)
38.90	2.3152	19.5	(1,-1,0,3)
38.90	2.3151	19.4	(1,2,-3,-3)
38.90	2.3151	19.5	(1,3,-4,-2)
40.88	2.2073	51.4	(0,2,-2,-4)
40.89	2.2072	25.7	(0,4,-4,-2)
42.47	2.1283	50.0	(1,0,-1,3)
42.48	2.1282	100.0	(1,3,-4,-3)
46.99	1.9339	57.3	(2,0,-2,0)
47.42	1.9171	36.3	(1,2,-3,-4)
47.42	1.9170	18.2	(1,4,-5,-2)
48.98	1.8596	4.0	(1,1,-2,-4)
48.99	1.8595	4.0	(1,3,-4,-4)

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Energy Properties

Formation Energy/atom

-0.51559

eV/atom

Energy/atom

-15.04468

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-15.0447

eV/atom

Volume/atom

14.51

Å³

c/a Ratio

2.2828

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0027

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000010

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ni · 0.500

Element Family

3d-TM

Solute Fraction

0.500

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1175

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.2908

J/mol·K

Ω Parameter

0.6609

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

12.647%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2452

smaller = more stable mixing

VEC

7.167

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-16.445

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8061

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfinw

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3292480

Reference Citation

The crystal structure and related material properties of Tb2In(Ga2Ni3)3 were obtained from the Materials Project database (MP-ID: mp-3292480, 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_Tb2In(Ga2Ni3)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.86778225
_cell_length_b   8.82893446
_cell_length_c   8.82933388
_cell_angle_alpha   119.99850367
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tb2In(Ga2Ni3)3
_chemical_formula_sum   'Tb2 In1 Ga6 Ni9'
_cell_volume   261.11716909
_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
  Tb  Tb0  1  0.50000000  0.83335356  0.66670612  1.0
  Tb  Tb1  1  0.50000000  0.16664644  0.33329388  1.0
  In  In2  1  0.00000000  0.50000000  0.00000000  1.0
  Ga  Ga3  1  0.50000000  0.17931546  0.00000000  1.0
  Ga  Ga4  1  0.50000000  0.50005899  0.67949167  1.0
  Ga  Ga5  1  0.50000000  0.82056731  0.32050833  1.0
  Ga  Ga6  1  0.50000000  0.82068454  0.00000000  1.0
  Ga  Ga7  1  0.50000000  0.49994101  0.32050833  1.0
  Ga  Ga8  1  0.50000000  0.17943269  0.67949167  1.0
  Ni  Ni9  1  0.00000000  0.00000000  0.00000000  1.0
  Ni  Ni10  1  0.00000000  0.50000000  0.50000000  1.0
  Ni  Ni11  1  0.00000000  0.00000000  0.50000000  1.0
  Ni  Ni12  1  0.00000000  0.67298136  0.34596171  1.0
  Ni  Ni13  1  0.00000000  0.15417319  0.82722176  1.0
  Ni  Ni14  1  0.00000000  0.67304858  0.82722176  1.0
  Ni  Ni15  1  0.00000000  0.32701864  0.65403829  1.0
  Ni  Ni16  1  0.00000000  0.32695142  0.17277824  1.0
  Ni  Ni17  1  0.00000000  0.84582681  0.17277824  1.0

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