Tm2AlNi2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1069611 · Space group: Immm (#71)

Materials Project API

Basic Information

Formula

Tm2AlNi2

MP-ID

mp-1069611

Elements

Sites

Density

9.0105

g/cm³

Volume

88.87

Å³

Cell a

5.2696

Cell b

5.2696

Cell c

5.2696

α Angle

133.91

β Angle

119.52

γ Angle

79.27

Space Group

Immm

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
19.99	4.4423	14.4	(0,1,-1)
21.90	4.0583	11.2	(1,1,-1)
27.38	3.2574	82.2	(1,-1,0)
33.77	2.6539	15.2	(1,-1,1)
35.33	2.5403	100.0	(2,0,-1)
37.30	2.4105	31.8	(1,2,-2)
39.84	2.2625	46.9	(2,1,-2)
40.62	2.2211	47.9	(0,2,-2)
41.98	2.1521	38.6	(1,-2,1)
43.89	2.0629	32.5	(1,-1,-1)
44.66	2.0292	10.1	(2,2,-2)
48.67	1.8710	2.9	(2,-1,-1)
49.57	1.8389	2.9	(2,0,-2)
53.18	1.7223	2.2	(2,2,-3)
53.20	1.7217	3.9	(0,3,-2)
56.50	1.6287	7.4	(2,-2,0)
56.60	1.6261	15.6	(2,-2,1)
58.93	1.5673	17.0	(3,0,-2)
59.55	1.5524	11.3	(2,3,-3)
61.33	1.5115	27.9	(3,-1,-1)
61.37	1.5106	5.6	(3,2,-3)
61.43	1.5094	14.1	(1,-3,2)
62.75	1.4808	10.0	(0,3,-3)
64.41	1.4466	6.5	(3,1,-3)

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Energy Properties

Formation Energy/atom

-0.58065

eV/atom

Energy/atom

-5.43482

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-20.7784

eV/atom

Volume/atom

17.77

Å³

c/a Ratio

1.0000

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

1.9997

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

15.490%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2954

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)

aaaciwlu aaadspks aaaemkqb aaaeuoln aaafdgyq

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1069611

Reference Citation

The crystal structure and related material properties of Tm2AlNi2 were obtained from the Materials Project database (MP-ID: mp-1069611, 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_Tm2AlNi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.26958072
_cell_length_b   5.26958072
_cell_length_c   5.26958072
_cell_angle_alpha   133.90857678
_cell_angle_beta   119.51957363
_cell_angle_gamma   79.26711552
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tm2AlNi2
_chemical_formula_sum   'Tm2 Al1 Ni2'
_cell_volume   88.87090696
_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  0.70269127  0.20269127  0.50000000  1.0
  Tm  Tm1  1  0.29730873  0.79730873  0.50000000  1.0
  Al  Al2  1  0.00000000  -0.00000000  0.00000000  1.0
  Ni  Ni3  1  0.26711048  0.50000000  0.76711048  1.0
  Ni  Ni4  1  0.73288952  0.50000000  0.23288952  1.0

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