Tb2InNi2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1078718 · Space group: P4/mbm (#127)

Materials Project API

Basic Information

Formula

Tb2InNi2

MP-ID

mp-1078718

Elements

Sites

Density

9.4216

g/cm³

Volume

193.89

Å³

Cell a

3.6000

Cell b

7.3389

Cell c

7.3389

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

P4/mbm

Point Group

4/mmm

Crystal System

Tetragonal

Bravais Lattice

Stability

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
24.26	3.6695	2.5	(0,2,0)
24.73	3.6000	1.5	(1,0,0)
27.17	3.2821	21.6	(0,2,1)
30.21	2.9579	10.6	(1,1,1)
34.57	2.5947	15.8	(0,2,2)
34.91	2.5698	58.6	(1,2,0)
37.07	2.4254	100.0	(1,2,1)
38.80	2.3208	44.5	(0,3,1)
44.51	2.0354	6.1	(0,3,2)
49.69	1.8347	1.2	(0,4,0)
50.72	1.8000	16.0	(2,0,0)
51.33	1.7799	15.9	(0,4,1)
51.58	1.7718	1.4	(1,3,2)
52.93	1.7298	5.2	(0,3,3)
56.04	1.6410	3.9	(0,4,2)
56.28	1.6347	1.1	(1,4,0)
57.78	1.5956	18.0	(1,4,1)
58.48	1.5782	5.5	(2,2,1)
59.27	1.5591	18.2	(1,3,3)
62.83	1.4790	5.5	(2,2,2)
65.64	1.4223	18.3	(2,3,1)
68.90	1.3628	1.0	(0,5,2)
69.74	1.3484	3.0	(2,3,2)
70.46	1.3364	13.0	(1,5,1)

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Energy Properties

Formation Energy/atom

-0.50310

eV/atom

Energy/atom

-5.22213

eV/atom

Energy above Hull

0.0130

eV/atom

Uncorrected Energy

-5.2221

eV/atom

Volume/atom

19.39

Å³

c/a Ratio

2.0386

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

Tb · 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

1.7800

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

15.593%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3786

smaller = more stable mixing

VEC

8.200

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-7.040

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9602

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.459

Family

Tb-rich Multi-Component

Matrix Element

Tb · 0.400

Related Tasks

Related computation task IDs (6)

aaadcscu aaadirps aaadncna aaadsxat aaaeubke aaafyiif

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1078718

Reference Citation

The crystal structure and related material properties of Tb2InNi2 were obtained from the Materials Project database (MP-ID: mp-1078718, 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_Tb2InNi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.59996100
_cell_length_b   7.33889373
_cell_length_c   7.33889373
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tb2InNi2
_chemical_formula_sum   'Tb4 In2 Ni4'
_cell_volume   193.89159973
_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  0.50000000  0.17524700  0.67524700  1.0
  Tb  Tb1  1  0.50000000  0.82475300  0.32475300  1.0
  Tb  Tb2  1  0.50000000  0.32475300  0.17524700  1.0
  Tb  Tb3  1  0.50000000  0.67524700  0.82475300  1.0
  In  In4  1  0.00000000  0.50000000  0.50000000  1.0
  In  In5  1  -0.00000000  0.00000000  -0.00000000  1.0
  Ni  Ni6  1  0.00000000  0.38177097  0.88177097  1.0
  Ni  Ni7  1  -0.00000000  0.61822903  0.11822903  1.0
  Ni  Ni8  1  -0.00000000  0.11822903  0.38177097  1.0
  Ni  Ni9  1  0.00000000  0.88177097  0.61822903  1.0

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