TbIn2Ni

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-672325 · Space group: Cmcm (#63)

Materials Project API

Basic Information

Formula

TbIn2Ni

MP-ID

mp-672325

Elements

Sites

Density

9.0007

g/cm³

Volume

165.03

Å³

Cell a

5.6492

Cell b

5.6492

Cell c

7.2938

α Angle

90.00

β Angle

90.00

γ Angle

134.85

Space Group

Cmcm

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
25.37	3.5107	9.0	(1,0,1)
29.89	2.9889	6.9	(1,-1,2)
33.01	2.7132	30.6	(2,-1,0)
33.22	2.6965	100.0	(1,0,2)
34.38	2.6082	11.3	(2,-2,0)
35.29	2.5430	59.5	(2,-1,1)
36.59	2.4559	29.8	(2,-2,1)
40.95	2.2037	27.6	(1,-1,3)
41.48	2.1768	21.0	(2,-1,2)
41.64	2.1687	36.7	(1,1,0)
42.62	2.1215	10.8	(2,-2,2)
43.55	2.0783	13.1	(1,0,3)
50.02	1.8235	9.0	(0,0,4)
50.40	1.8107	6.2	(2,-1,3)
51.38	1.7784	2.8	(2,-2,3)
52.10	1.7553	3.0	(2,0,2)
54.94	1.6712	1.2	(3,-2,2)
55.07	1.6676	5.7	(3,-1,0)
55.36	1.6596	4.0	(1,0,4)
56.62	1.6256	16.5	(3,-1,1)
58.84	1.5695	9.0	(3,-3,2)
59.83	1.5457	17.8	(2,0,3)
61.11	1.5165	7.0	(3,-1,2)
61.25	1.5134	1.0	(2,-1,4)

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Energy Properties

Formation Energy/atom

-0.42607

eV/atom

Energy/atom

-4.41016

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-22.6247

eV/atom

Volume/atom

20.63

Å³

c/a Ratio

1.2911

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0000

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

In · 0.500

Element Family

PostTransition-Noble

Solute Fraction

0.500

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0397

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.6442

J/mol·K

Ω Parameter

0.8284

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

12.665%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3177

smaller = more stable mixing

VEC

6.250

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-11.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9464

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.469

Family

In-rich Multi-Component

Matrix Element

In · 0.500

Related Tasks

Related computation task IDs (5)

aaadmlty aaaemcwl aaaeuhsp aaaezynd aaafiybm

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-672325

Reference Citation

The crystal structure and related material properties of TbIn2Ni were obtained from the Materials Project database (MP-ID: mp-672325, 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_TbIn2Ni
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.64920572
_cell_length_b   5.64920572
_cell_length_c   7.29381533
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   134.84890881
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TbIn2Ni
_chemical_formula_sum   'Tb2 In4 Ni2'
_cell_volume   165.02767533
_cell_formula_units_Z   2
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  0.56862603  0.43137397  0.75000000  1.0
  Tb  Tb1  1  0.43137397  0.56862603  0.25000000  1.0
  In  In2  1  0.85583057  0.14416943  0.54989646  1.0
  In  In3  1  0.85583057  0.14416943  0.95010354  1.0
  In  In4  1  0.14416943  0.85583057  0.04989646  1.0
  In  In5  1  0.14416943  0.85583057  0.45010354  1.0
  Ni  Ni6  1  0.71212048  0.28787952  0.25000000  1.0
  Ni  Ni7  1  0.28787952  0.71212048  0.75000000  1.0

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