Tm2ZnCu

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-971982 · Space group: Fm-3m (#225)

Materials Project API

Basic Information

Formula

Tm2ZnCu

MP-ID

mp-971982

Elements

Sites

Density

9.5364

g/cm³

Volume

81.29

Å³

Cell a

4.8623

Cell b

4.8623

Cell c

4.8623

α Angle

60.00

β Angle

60.00

γ Angle

60.00

Space Group

Fm-3m

Point Group

m-3m

Crystal System

Cubic

Bravais Lattice

Stability

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 8)

2θ	d (Å)	I	hkl
25.91	3.4382	20.7	(1,1,0)
36.98	2.4312	100.0	(2,1,1)
45.71	1.9850	6.3	(2,2,2)
53.29	1.7191	17.3	(2,2,0)
60.18	1.5376	8.7	(3,2,1)
66.63	1.4036	34.9	(3,3,2)
78.72	1.2156	10.8	(4,2,2)
84.55	1.1461	4.6	(4,3,3)

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Energy Properties

Formation Energy/atom

-0.30846

eV/atom

Energy/atom

-3.88945

eV/atom

Energy above Hull

0.0138

eV/atom

Uncorrected Energy

-22.8420

eV/atom

Volume/atom

20.32

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 · 0.500

Element Family

Lanthanide

Solute Fraction

0.500

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0397

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.6442

J/mol·K

Ω Parameter

8.1929

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

14.446%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2770

smaller = more stable mixing

VEC

12.250

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-1.500

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9464

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.499

Family

Tm-rich Multi-Component

Matrix Element

Tm · 0.500

Related Tasks

Related computation task IDs (5)

aaadobpd aaadwkfe aaaehhoh aaaethan aaafizjg

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-971982

Reference Citation

The crystal structure and related material properties of Tm2ZnCu were obtained from the Materials Project database (MP-ID: mp-971982, 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_Tm2ZnCu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.86233218
_cell_length_b   4.86233218
_cell_length_c   4.86233218
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tm2ZnCu
_chemical_formula_sum   'Tm2 Zn1 Cu1'
_cell_volume   81.28658511
_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
  Tm  Tm1  1  0.50000000  0.50000000  0.50000000  1.0
  Zn  Zn2  1  0.75000000  0.75000000  0.75000000  1.0
  Cu  Cu3  1  0.25000000  0.25000000  0.25000000  1.0

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