Tm6Ga7Cu16

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3292321 · Space group: Fm-3m (#225)

Materials Project API

Basic Information

Formula

Tm6Ga7Cu16

MP-ID

mp-3292321

Elements

Sites

Density

9.4344

g/cm³

Volume

443.26

Å³

Cell a

8.5584

Cell b

8.5584

Cell c

8.5584

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

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
20.76	4.2792	9.1	(2,1,1)
24.39	3.6493	1.8	(2,2,1)
25.49	3.4940	34.4	(2,2,2)
29.52	3.0259	30.3	(2,2,0)
32.24	2.7767	20.3	(3,2,2)
32.24	2.7767	6.8	(1,1,3)
33.10	2.7064	14.5	(3,2,1)
36.36	2.4706	4.1	(3,3,2)
36.36	2.4706	44.9	(3,1,0)
38.65	2.3293	82.5	(3,3,1)
38.65	2.3293	42.6	(2,2,-1)
42.24	2.1396	100.0	(4,2,2)
42.24	2.1396	100.0	(2,2,4)
44.27	2.0459	15.0	(4,3,2)
44.94	2.0172	23.2	(4,3,3)
47.51	1.9137	4.6	(4,3,1)
47.51	1.9137	9.2	(3,2,-1)
49.38	1.8458	4.3	(4,4,3)
49.38	1.8458	4.3	(1,4,0)
52.37	1.7470	5.0	(4,4,4)
52.37	1.7470	1.7	(0,0,4)
54.11	1.6948	15.8	(5,3,3)
54.11	1.6948	5.7	(3,0,4)
54.68	1.6784	4.3	(5,3,2)

Get direct link

Energy Properties

Formation Energy/atom

-0.40289

eV/atom

Energy/atom

-16.41581

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-16.4158

eV/atom

Volume/atom

15.28

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0002

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 · 0.552

Element Family

3d-TM

Solute Fraction

0.448

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9972

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.2906

J/mol·K

Ω Parameter

3.1088

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

13.199%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2549

smaller = more stable mixing

VEC

9.483

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-3.196

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9077

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.669

Family

Cu-based Alloy

Matrix Element

Cu · 0.552

Related Tasks

Related computation task IDs (1)

aaahfiht

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3292321

Reference Citation

The crystal structure and related material properties of Tm6Ga7Cu16 were obtained from the Materials Project database (MP-ID: mp-3292321, 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…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_Tm6Ga7Cu16
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.55838648
_cell_length_b   8.55838635
_cell_length_c   8.55838557
_cell_angle_alpha   59.99999549
_cell_angle_beta   59.99999597
_cell_angle_gamma   59.99999683
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tm6Ga7Cu16
_chemical_formula_sum   'Tm6 Ga7 Cu16'
_cell_volume   443.26209458
_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  0.71405698  0.28594302  0.28594302  1.0
  Tm  Tm1  1  0.28594302  0.71405698  0.71405698  1.0
  Tm  Tm2  1  0.28594302  0.71405698  0.28594302  1.0
  Tm  Tm3  1  0.28594302  0.28594302  0.71405698  1.0
  Tm  Tm4  1  0.71405698  0.28594302  0.71405698  1.0
  Tm  Tm5  1  0.71405698  0.71405698  0.28594302  1.0
  Ga  Ga6  1  0.50000000  0.00000000  0.00000000  1.0
  Ga  Ga7  1  0.00000000  0.50000000  0.50000000  1.0
  Ga  Ga8  1  0.00000000  0.50000000  0.00000000  1.0
  Ga  Ga9  1  0.00000000  0.00000000  0.50000000  1.0
  Ga  Ga10  1  0.50000000  0.00000000  0.50000000  1.0
  Ga  Ga11  1  0.50000000  0.50000000  0.00000000  1.0
  Ga  Ga12  1  0.00000000  0.00000000  0.00000000  1.0
  Cu  Cu13  1  0.32700898  0.32700898  0.32700898  1.0
  Cu  Cu14  1  0.32700898  0.32700898  0.01897307  1.0
  Cu  Cu15  1  0.01897307  0.32700898  0.32700898  1.0
  Cu  Cu16  1  0.32700898  0.01897307  0.32700898  1.0
  Cu  Cu17  1  0.67299102  0.67299102  0.67299102  1.0
  Cu  Cu18  1  0.67299102  0.67299102  0.98102693  1.0
  Cu  Cu19  1  0.67299102  0.98102693  0.67299102  1.0
  Cu  Cu20  1  0.98102693  0.67299102  0.67299102  1.0
  Cu  Cu21  1  0.12155723  0.12155723  0.12155723  1.0
  Cu  Cu22  1  0.12155723  0.12155723  0.63532830  1.0
  Cu  Cu23  1  0.63532830  0.12155723  0.12155723  1.0
  Cu  Cu24  1  0.12155723  0.63532830  0.12155723  1.0
  Cu  Cu25  1  0.87844277  0.87844277  0.87844277  1.0
  Cu  Cu26  1  0.87844277  0.87844277  0.36467170  1.0
  Cu  Cu27  1  0.87844277  0.36467170  0.87844277  1.0
  Cu  Cu28  1  0.36467170  0.87844277  0.87844277  1.0

Get direct link