Tm2InNi2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1068283 · Space group: Cmmm (#65)

Materials Project API

Basic Information

Formula

Tm2InNi2

MP-ID

mp-1068283

Elements

Sites

Density

9.7896

g/cm³

Volume

96.70

Å³

Cell a

7.2870

Cell b

7.2870

Cell c

3.5773

α Angle

90.00

β Angle

90.00

γ Angle

149.40

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
12.59	7.0288	5.1	(1,-1,0)
23.99	3.7094	2.8	(1,0,0)
24.89	3.5773	3.1	(0,0,1)
25.34	3.5144	10.2	(2,-2,0)
27.99	3.1881	3.3	(1,-1,1)
30.06	2.9728	48.1	(2,-1,0)
34.84	2.5750	100.0	(1,0,1)
35.82	2.5070	72.9	(2,-2,1)
38.42	2.3429	15.5	(3,-3,0)
39.41	2.2863	41.0	(2,-1,1)
39.71	2.2697	31.8	(3,-2,0)
47.27	1.9229	25.7	(1,1,0)
47.44	1.9165	5.4	(3,-2,1)
51.06	1.7886	20.4	(0,0,2)
51.33	1.7801	12.0	(4,-3,0)
52.04	1.7572	3.9	(4,-4,0)
54.39	1.6869	2.7	(3,-1,0)
55.83	1.6466	1.0	(2,0,1)
57.84	1.5941	2.3	(2,-2,2)
57.86	1.5937	20.5	(4,-3,1)
58.52	1.5772	4.7	(4,-4,1)
60.40	1.5326	13.7	(2,-1,2)
60.70	1.5258	31.2	(3,-1,1)
62.48	1.4864	7.3	(4,-2,0)

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Energy Properties

Formation Energy/atom

-0.54508

eV/atom

Energy/atom

-5.20197

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-23.9404

eV/atom

Volume/atom

19.34

Å³

c/a Ratio

0.4909

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

Tm · 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

1.8741

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

15.593%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3058

smaller = more stable mixing

VEC

9.800

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

0.468

Family

Tm-rich Multi-Component

Matrix Element

Tm · 0.400

Related Tasks

Related computation task IDs (5)

aaacixxv aaadsrej aaaemfen aaaeuurj aaafjkdg

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1068283

Reference Citation

The crystal structure and related material properties of Tm2InNi2 were obtained from the Materials Project database (MP-ID: mp-1068283, 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_Tm2InNi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.28703844
_cell_length_b   7.28703844
_cell_length_c   3.57728472
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   149.39966707
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tm2InNi2
_chemical_formula_sum   'Tm2 In1 Ni2'
_cell_volume   96.69700298
_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
  Tm  Tm0  1  0.36054565  0.63945435  0.50000000  1.0
  Tm  Tm1  1  0.63945435  0.36054565  0.50000000  1.0
  In  In2  1  0.00000000  -0.00000000  -0.00000000  1.0
  Ni  Ni3  1  0.19893069  0.80106931  -0.00000000  1.0
  Ni  Ni4  1  0.80106931  0.19893069  0.00000000  1.0

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