Tm(Al2Cu)4

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-865864 · Space group: I4/mmm (#139)

Materials Project API

Basic Information

Formula

Tm(Al2Cu)4

MP-ID

mp-865864

Elements

Sites

Density

5.5162

g/cm³

Volume

192.35

Å³

Cell a

5.0725

Cell b

6.6598

Cell c

6.6598

α Angle

98.38

β Angle

67.62

γ Angle

112.38

Space Group

I4/mmm

Point Group

4/mmm

Crystal System

Tetragonal

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
14.38	6.1580	82.6	(0,1,0)
20.26	4.3836	38.1	(1,0,0)
20.26	4.3827	38.1	(1,0,1)
20.39	4.3561	6.1	(0,1,-1)
20.40	4.3526	6.1	(0,1,1)
28.90	3.0896	52.0	(1,1,0)
28.91	3.0887	52.0	(1,1,1)
29.00	3.0790	100.0	(0,2,0)
32.50	2.7548	22.1	(0,2,-1)
32.52	2.7530	22.0	(0,2,1)
35.39	2.5362	3.5	(2,-1,1)
35.62	2.5203	38.2	(1,1,-1)
35.65	2.5187	38.2	(1,1,2)
38.38	2.3451	16.1	(2,0,1)
41.19	2.1918	95.3	(2,0,0)
41.20	2.1914	95.3	(2,0,2)
41.40	2.1810	63.6	(1,2,0)
41.41	2.1805	63.5	(1,2,1)
41.46	2.1780	59.6	(0,2,-2)
41.49	2.1763	59.4	(0,2,2)
44.12	2.0527	14.8	(0,3,0)
46.38	1.9576	32.9	(2,1,1)
46.56	1.9505	1.4	(1,2,-1)
46.59	1.9493	1.4	(1,2,2)

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Energy Properties

Formation Energy/atom

-0.33550

eV/atom

Energy/atom

-10.51743

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-10.5174

eV/atom

Volume/atom

14.80

Å³

c/a Ratio

1.3129

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0002

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

Al · 0.615

Element Family

PostTransition-Noble

Solute Fraction

0.385

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8587

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.1396

J/mol·K

Ω Parameter

10.6722

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

8.501%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1791

smaller = more stable mixing

VEC

6.231

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-0.757

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7817

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.759

Family

Al-based Alloy

Matrix Element

Al · 0.615

Related Tasks

Related computation task IDs (5)

aaachyrp aaadsvhb aaaelmcc aaaeuauu aaafwzdk

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-865864

Reference Citation

The crystal structure and related material properties of Tm(Al2Cu)4 were obtained from the Materials Project database (MP-ID: mp-865864, 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_Tm(Al2Cu)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.07246395
_cell_length_b   6.65980502
_cell_length_c   6.65980502
_cell_angle_alpha   98.37870072
_cell_angle_beta   67.61509649
_cell_angle_gamma   112.38490351
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tm(Al2Cu)4
_chemical_formula_sum   'Tm1 Al8 Cu4'
_cell_volume   192.35046073
_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  -0.00000000  -0.00000000  0.00000000  1.0
  Al  Al1  1  0.50000000  0.21776821  0.21776821  1.0
  Al  Al2  1  0.28209343  0.78209343  0.21790557  1.0
  Al  Al3  1  0.65215532  0.65215432  0.34784468  1.0
  Al  Al4  1  0.00000000  0.34796964  0.34796964  1.0
  Al  Al5  1  0.34784568  0.34784468  0.65215432  1.0
  Al  Al6  1  -0.00000000  0.65203036  0.65203036  1.0
  Al  Al7  1  0.71790757  0.21790557  0.78209343  1.0
  Al  Al8  1  0.50000000  0.78223079  0.78223079  1.0
  Cu  Cu9  1  0.00000100  0.50000100  0.00000000  1.0
  Cu  Cu10  1  0.50000000  0.50000100  0.00000000  1.0
  Cu  Cu11  1  -0.00000000  -0.00000000  0.50000100  1.0
  Cu  Cu12  1  0.49999900  -0.00000000  0.50000100  1.0

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