TmAlNi

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1087523 · Space group: P-62m (#189)

Materials Project API

Basic Information

Formula

TmAlNi

MP-ID

mp-1087523

Elements

Sites

Density

8.1612

g/cm³

Volume

155.41

Å³

Cell a

6.8276

Cell b

6.8276

Cell c

3.8496

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P-62m

Point Group

-6m2

Crystal System

Hexagonal

Bravais Lattice

Stability

Yes

Packing Fraction

0.7405

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
14.98	5.9129	15.5	(1,0,-1,0)
23.10	3.8496	30.9	(0,0,0,1)
26.10	3.4138	39.0	(2,-1,-1,0)
30.23	2.9565	36.2	(2,0,-2,0)
35.13	2.5542	100.0	(2,-1,-1,1)
38.39	2.3448	97.2	(2,0,-2,1)
40.36	2.2349	31.8	(3,-1,-2,0)
46.05	1.9710	17.0	(3,0,-3,0)
47.01	1.9328	17.9	(3,-1,-2,1)
47.22	1.9248	22.5	(0,0,0,2)
49.82	1.8303	1.6	(1,0,-1,2)
52.13	1.7544	1.5	(3,0,-3,1)
53.70	1.7069	6.7	(4,-2,-2,0)
54.75	1.6767	10.6	(2,-1,-1,2)
56.08	1.6400	26.2	(4,-1,-3,0)
57.10	1.6131	12.3	(2,0,-2,2)
59.21	1.5604	2.1	(4,-2,-2,1)
61.46	1.5088	37.3	(4,-1,-3,1)
63.82	1.4585	16.5	(3,-1,-2,2)
68.09	1.3771	10.1	(3,0,-3,2)
69.26	1.3565	3.2	(5,-2,-3,0)
73.38	1.2903	2.2	(5,-1,-4,0)
73.85	1.2832	1.3	(0,0,0,3)
74.11	1.2794	17.8	(5,-2,-3,1)

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Energy Properties

Formation Energy/atom

-0.62476

eV/atom

Energy/atom

-5.29416

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-18.5874

eV/atom

Volume/atom

17.27

Å³

c/a Ratio

0.5638

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0024

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.000020

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Tm · 0.333

Element Family

Lanthanide

Solute Fraction

0.667

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0986

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.1339

J/mol·K

Ω Parameter

1.3948

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

14.284%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2698

smaller = more stable mixing

VEC

8.667

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-9.778

kJ/mol; negative = exothermic mixing

Entropy Norm

1.0000

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.430

Family

Tm-rich Multi-Component

Matrix Element

Tm · 0.333

Related Tasks

Related computation task IDs (5)

aaadmtwg aaadsudq aaaembye aaaeuqzh aaafiegl

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1087523

Reference Citation

The crystal structure and related material properties of TmAlNi were obtained from the Materials Project database (MP-ID: mp-1087523, 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_TmAlNi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.82763977
_cell_length_b   6.82763977
_cell_length_c   3.84963543
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000181
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TmAlNi
_chemical_formula_sum   'Tm3 Al3 Ni3'
_cell_volume   155.41446042
_cell_formula_units_Z   3
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  0.00000000  0.41634789  0.50000000  1.0
  Tm  Tm1  1  0.58365211  0.58365211  0.50000000  1.0
  Tm  Tm2  1  0.41634789  0.00000000  0.50000000  1.0
  Al  Al3  1  -0.00000000  0.76441962  -0.00000000  1.0
  Al  Al4  1  0.23558038  0.23558038  -0.00000000  1.0
  Al  Al5  1  0.76441962  -0.00000000  0.00000000  1.0
  Ni  Ni6  1  0.33333300  0.66666700  0.00000000  1.0
  Ni  Ni7  1  0.66666700  0.33333300  -0.00000000  1.0
  Ni  Ni8  1  0.00000000  -0.00000000  0.50000000  1.0

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