Tb2InNi2

高熵材料 HEA 传统材料 TRA

MP-ID: mp-1068164 · Space group: Cmmm (#65)

Materials Project API

Basic Information

Formula

Tb2InNi2

MP-ID

mp-1068164

Elements

Sites

Density

8.9965

g/cm³

Volume

101.53

Å³

Cell a

3.7048

Cell b

3.8605

Cell c

7.3563

α Angle

105.21

β Angle

90.00

γ Angle

90.00

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
12.47	7.0986	3.3	(0,0,1)
23.89	3.7253	2.1	(0,1,-1)
24.02	3.7048	2.0	(1,0,0)
25.09	3.5493	8.3	(0,0,2)
27.15	3.2844	2.4	(1,0,1)
29.87	2.9914	42.2	(0,1,-2)
34.13	2.6269	100.0	(1,1,-1)
35.01	2.5629	75.0	(1,0,2)
38.03	2.3662	12.4	(0,0,3)
38.69	2.3274	17.7	(1,1,-2)
38.69	2.3274	17.7	(1,1,1)
39.39	2.2874	17.6	(0,1,-3)
39.39	2.2874	17.6	(0,1,2)
46.67	1.9463	4.7	(1,1,-3)
47.08	1.9303	24.2	(0,2,-1)
49.19	1.8524	21.2	(2,0,0)
50.86	1.7955	10.7	(0,1,-4)
51.50	1.7746	4.4	(0,0,4)
54.08	1.6957	2.2	(0,2,-3)
56.00	1.6422	2.0	(2,0,2)
57.00	1.6157	17.7	(1,1,-4)
57.59	1.6005	5.0	(1,0,4)
58.62	1.5749	12.8	(2,1,-2)
60.00	1.5419	15.5	(1,2,-3)

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Energy Properties

Formation Energy/atom

-0.51613

eV/atom

Energy/atom

-5.23517

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-22.3608

eV/atom

Volume/atom

20.31

Å³

c/a Ratio

1.9856

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

Shared across all datasets

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

HEA

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

TRA

ROM Blended-Feature Radar

Rating & Classification

Related Tasks

Related computation task IDs (5)

aaaciyjx aaaemdif aaaeqzmn aaafaqsd aaafwxlw

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1068164

Reference Citation

The crystal structure and related material properties of Tb2InNi2 were obtained from the Materials Project database (MP-ID: mp-1068164, 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_Tb2InNi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.70482142
_cell_length_b   3.86053235
_cell_length_c   7.35632040
_cell_angle_alpha   105.21226091
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tb2InNi2
_chemical_formula_sum   'Tb2 In1 Ni2'
_cell_volume   101.52770913
_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  0.63728596  0.27457192  1.0
  Tb  Tb1  1  0.50000000  0.36271404  0.72542808  1.0
  In  In2  1  -0.00000000  0.00000000  0.00000000  1.0
  Ni  Ni3  1  0.00000000  0.79957829  0.59915659  1.0
  Ni  Ni4  1  -0.00000000  0.20042171  0.40084341  1.0

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