TmCd(CuPt)2

High-Entropy Materials HEA

MP-ID: mp-3247662 · Space group: Imm2 (#44)

Materials Project API

Basic Information

Formula

TmCd(CuPt)2

MP-ID

mp-3247662

Elements

Sites

Density

13.5201

g/cm³

Volume

98.08

Å³

Cell a

5.1572

Cell b

5.1572

Cell c

5.4834

α Angle

57.88

β Angle

57.88

γ Angle

57.84

Space Group

Imm2

Point Group

mm2

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
20.39	4.3561	3.4	(0,0,1)
20.39	4.3561	3.4	(1,1,1)
21.70	4.0951	23.7	(0,1,0)
21.70	4.0951	23.7	(1,0,0)
24.12	3.6899	2.9	(1,0,1)
24.83	3.5860	30.3	(1,1,0)
34.89	2.5716	16.5	(0,1,-1)
34.89	2.5716	49.4	(1,0,-1)
36.01	2.4941	52.5	(1,-1,0)
39.56	2.2782	100.0	(1,0,2)
39.56	2.2782	100.0	(2,1,2)
41.19	2.1914	15.2	(1,1,-1)
41.19	2.1914	15.2	(2,2,1)
41.46	2.1780	35.2	(0,0,2)
41.46	2.1780	35.2	(2,2,2)
41.73	2.1644	57.5	(1,-1,1)
41.91	2.1558	84.0	(2,1,0)
44.24	2.0476	58.6	(2,0,0)
49.40	1.8449	8.9	(2,0,2)
50.93	1.7930	4.4	(2,2,0)
54.12	1.6947	2.1	(0,1,-2)
54.12	1.6947	2.1	(1,0,-2)
54.12	1.6947	4.3	(3,2,2)
55.85	1.6462	1.5	(3,1,1)

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Energy Properties

Formation Energy/atom

-0.70905

eV/atom

Energy/atom

-30.69156

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-30.6916

eV/atom

Volume/atom

16.35

Å³

c/a Ratio

1.0633

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0000

μB

Mag. Ordering

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

Cu · 0.333

Element Family

3d-TM

Solute Fraction

0.667

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.3297

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

11.0548

J/mol·K

Ω Parameter

1.4422

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

11.283%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3544

smaller = more stable mixing

VEC

11.167

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-11.767

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9591

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahcugc

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3247662

Reference Citation

The crystal structure and related material properties of TmCd(CuPt)2 were obtained from the Materials Project database (MP-ID: mp-3247662, 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_TmCd(CuPt)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.15719316
_cell_length_b   5.15719375
_cell_length_c   5.48340806
_cell_angle_alpha   57.88455435
_cell_angle_beta   57.88455023
_cell_angle_gamma   57.84391847
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TmCd(CuPt)2
_chemical_formula_sum   'Tm1 Cd1 Cu2 Pt2'
_cell_volume   98.08485251
_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  0.99599945  0.99599945  0.00400055  1.0
  Cd  Cd1  1  0.24289263  0.24289263  0.25710737  1.0
  Cu  Cu2  1  0.62841708  0.12825157  0.62166567  1.0
  Cu  Cu3  1  0.12825157  0.62841708  0.62166567  1.0
  Pt  Pt4  1  0.62721963  0.62721963  0.62253661  1.0
  Pt  Pt5  1  0.62721963  0.62721963  0.12302513  1.0

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