TmAlCu

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-865402 · Space group: P-62m (#189)

Materials Project API

Basic Information

Formula

TmAlCu

MP-ID

mp-865402

Elements

Sites

Density

7.8974

g/cm³

Volume

163.67

Å³

Cell a

6.9024

Cell b

6.9028

Cell c

3.9664

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
14.82	5.9781	7.0	(0,1,-1,0)
14.82	5.9778	14.0	(1,0,-1,0)
22.41	3.9664	44.7	(0,0,0,1)
25.81	3.4514	37.9	(1,1,-2,0)
25.81	3.4512	18.9	(2,-1,-1,0)
29.89	2.9890	16.4	(0,2,-2,0)
29.89	2.9889	32.8	(2,0,-2,0)
34.45	2.6037	100.0	(1,1,-2,1)
34.45	2.6036	50.0	(2,-1,-1,1)
37.68	2.3871	47.3	(0,2,-2,1)
37.68	2.3870	94.7	(2,0,-2,1)
39.90	2.2595	15.0	(1,2,-3,0)
39.90	2.2594	15.0	(2,1,-3,0)
39.90	2.2594	15.0	(3,-1,-2,0)
45.52	1.9927	9.1	(0,3,-3,0)
45.52	1.9926	18.1	(3,0,-3,0)
45.75	1.9832	35.1	(0,0,0,2)
46.24	1.9633	9.2	(1,2,-3,1)
46.24	1.9633	9.2	(2,1,-3,1)
46.24	1.9632	9.2	(3,-1,-2,1)
48.35	1.8823	1.5	(1,0,-1,2)
51.31	1.7805	1.7	(3,0,-3,1)
53.07	1.7257	6.5	(2,2,-4,0)
53.07	1.7256	3.3	(4,-2,-2,0)

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Energy Properties

Formation Energy/atom

-0.51547

eV/atom

Energy/atom

-18.08212

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-18.0821

eV/atom

Volume/atom

18.19

Å³

c/a Ratio

0.5746

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

K_VRH

85.691

GPa

G_VRH

45.234

GPa

Young's Modulus E

115.397

GPa

Poisson Ratio ν

0.276

Pugh Ratio K/G

1.894

Vickers Hardness Est.

5.807

GPa

Ductility

Brittle

Anisotropy

1.116

Lame λ

55.535

GPa

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

28.1517

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

13.185%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2659

smaller = more stable mixing

VEC

9.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-0.444

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

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

1.1160

Homogeneous Poisson ν

0.2760

Debye Temperature

428.5

Sound Velocity

2,665.1

m/s

Homogeneity

0.2760

Related Tasks

Related computation task IDs (5)

aaachxhm aaadsmtv aaaelxow aaaerlue aaafiyao

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-865402

Reference Citation

The crystal structure and related material properties of TmAlCu were obtained from the Materials Project database (MP-ID: mp-865402, 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_TmAlCu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.90244015
_cell_length_b   6.90275763
_cell_length_c   3.96640848
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99847860
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TmAlCu
_chemical_formula_sum   'Tm3 Al3 Cu3'
_cell_volume   163.66657792
_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  0.58536928  0.00000000  0.49999900  1.0
  Tm  Tm1  1  0.99999422  0.58539735  0.49999900  1.0
  Tm  Tm2  1  0.41459487  0.41460065  0.49999900  1.0
  Al  Al3  1  0.23538045  0.00000000  0.00000000  1.0
  Al  Al4  1  0.00000420  0.23540756  0.00000000  1.0
  Al  Al5  1  0.76459664  0.76459444  0.00000000  1.0
  Cu  Cu6  1  0.99997355  -0.00000000  0.49999900  1.0
  Cu  Cu7  1  0.33331244  0.66664309  0.00000000  1.0
  Cu  Cu8  1  0.66667135  0.33335591  -0.00000000  1.0

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