Tm2Zn14Cu3

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3296497 · Space group: R-3m (#166)

Materials Project API

Basic Information

Formula

Tm2Zn14Cu3

MP-ID

mp-3296497

Elements

Sites

Density

8.5002

g/cm³

Volume

282.14

Å³

Cell a

6.6148

Cell b

6.6148

Cell c

6.6148

α Angle

82.24

β Angle

82.24

γ Angle

82.24

Space Group

R-3m

Point Group

-3m

Crystal System

Trigonal

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
18.09	4.9026	2.5	(1,1,0)
18.09	4.9026	1.2	(1,0,1)
20.42	4.3500	1.9	(1,0,-1)
20.64	4.3043	1.4	(1,1,1)
24.62	3.6164	4.3	(1,1,-1)
27.41	3.2538	3.6	(2,0,0)
27.41	3.2538	1.8	(0,0,2)
29.19	3.0596	24.1	(2,1,0)
29.19	3.0596	12.0	(1,0,2)
30.12	2.9673	8.1	(2,1,1)
32.19	2.7809	3.8	(2,0,-1)
34.42	2.6055	3.5	(1,2,-1)
34.42	2.6055	7.1	(2,1,-1)
35.75	2.5115	49.7	(2,-1,-1)
36.66	2.4513	22.0	(2,2,0)
36.66	2.4513	11.0	(2,0,2)
36.79	2.4430	3.2	(2,2,1)
41.52	2.1750	24.0	(2,-2,0)
41.52	2.1750	47.9	(2,0,-2)
41.64	2.1692	100.0	(3,0,0)
41.64	2.1692	19.9	(0,0,3)
41.98	2.1521	40.2	(2,2,2)
42.32	2.1356	5.4	(1,3,0)
42.32	2.1356	5.4	(3,1,0)

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Energy Properties

Formation Energy/atom

-0.27516

eV/atom

Energy/atom

-12.25047

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-12.2505

eV/atom

Volume/atom

14.85

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0001

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

Zn · 0.737

Element Family

3d-TM

Solute Fraction

0.263

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.7534

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

6.2641

J/mol·K

Ω Parameter

2.0554

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

9.527%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1634

smaller = more stable mixing

VEC

11.947

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-2.792

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6858

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.795

Family

Zn-based Alloy

Matrix Element

Zn · 0.737

Related Tasks

Related computation task IDs (1)

aaahfomj

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3296497

Reference Citation

The crystal structure and related material properties of Tm2Zn14Cu3 were obtained from the Materials Project database (MP-ID: mp-3296497, 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_Tm2Zn14Cu3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.61483780
_cell_length_b   6.61483864
_cell_length_c   6.61483630
_cell_angle_alpha   82.23513500
_cell_angle_beta   82.23513542
_cell_angle_gamma   82.23513716
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tm2Zn14Cu3
_chemical_formula_sum   'Tm2 Zn14 Cu3'
_cell_volume   282.13581980
_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  0.66387179  0.66387179  0.66387179  1.0
  Tm  Tm1  1  0.33612821  0.33612821  0.33612821  1.0
  Zn  Zn2  1  0.34881079  0.84614788  0.34880979  1.0
  Zn  Zn3  1  0.34880979  0.34880979  0.84614888  1.0
  Zn  Zn4  1  0.84614788  0.34881079  0.34880979  1.0
  Zn  Zn5  1  0.15385212  0.65118921  0.65119021  1.0
  Zn  Zn6  1  0.65119121  0.65119121  0.15385212  1.0
  Zn  Zn7  1  0.65118921  0.15385212  0.65119021  1.0
  Zn  Zn8  1  0.89788112  0.89788112  0.89788112  1.0
  Zn  Zn9  1  0.10211888  0.10211888  0.10211888  1.0
  Zn  Zn10  1  0.70369382  0.99999900  0.29630618  1.0
  Zn  Zn11  1  0.99999900  0.29630518  0.70369382  1.0
  Zn  Zn12  1  0.29630618  0.70369482  1.00000000  1.0
  Zn  Zn13  1  0.29630518  0.99999900  0.70369382  1.0
  Zn  Zn14  1  0.99999900  0.70369382  0.29630618  1.0
  Zn  Zn15  1  0.70369482  0.29630618  0.00000000  1.0
  Cu  Cu16  1  0.00000100  0.50000000  0.00000100  1.0
  Cu  Cu17  1  0.50000000  0.00000100  0.00000100  1.0
  Cu  Cu18  1  0.00000000  0.00000000  0.50000100  1.0

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