Tm(ZnAu)6

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3294713 · Space group: Immm (#71)

Materials Project API

Basic Information

Formula

Tm(ZnAu)6

MP-ID

mp-3294713

Elements

Sites

Density

13.4332

g/cm³

Volume

215.48

Å³

Cell a

6.9486

Cell b

6.9486

Cell c

6.9486

α Angle

96.45

β Angle

99.58

γ Angle

136.16

Space Group

Immm

Point Group

mmm

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
19.79	4.4860	12.9	(1,-1,1)
27.69	3.2215	9.6	(2,-2,0)
28.00	3.1862	17.4	(2,-1,0)
31.43	2.8459	23.2	(2,-2,1)
33.79	2.6523	100.0	(1,-2,-1)
34.58	2.5941	47.3	(1,1,-1)
34.62	2.5910	21.6	(2,-1,1)
38.91	2.3146	8.7	(2,-2,-2)
39.47	2.2831	72.5	(3,-2,-1)
39.83	2.2630	15.1	(0,2,0)
39.87	2.2610	33.0	(3,-2,0)
40.15	2.2457	17.4	(2,0,0)
40.15	2.2457	17.4	(0,2,-2)
40.20	2.2430	30.5	(2,-2,2)
42.07	2.1477	5.7	(3,-3,0)
42.07	2.1477	5.7	(0,0,3)
44.02	2.0569	23.3	(3,-3,-1)
44.86	2.0205	46.6	(3,-1,-1)
44.91	2.0185	10.2	(3,-3,1)
45.11	2.0098	19.1	(3,-2,1)
47.42	1.9172	11.3	(3,-1,0)
47.42	1.9172	3.8	(0,2,-3)
53.05	1.7262	10.1	(4,-3,-1)
53.50	1.7127	14.9	(4,-3,0)

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Energy Properties

Formation Energy/atom

-0.39636

eV/atom

Energy/atom

-30.55747

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-30.5575

eV/atom

Volume/atom

16.58

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0009

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 · 0.462

Element Family

3d-TM

Solute Fraction

0.538

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9110

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.5742

J/mol·K

Ω Parameter

0.4260

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

7.568%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4832

smaller = more stable mixing

VEC

11.615

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-19.141

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8292

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.691

Family

Zn-based Alloy

Matrix Element

Zn · 0.462

Related Tasks

Related computation task IDs (1)

aaahflvt

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294713

Reference Citation

The crystal structure and related material properties of Tm(ZnAu)6 were obtained from the Materials Project database (MP-ID: mp-3294713, 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_Tm(ZnAu)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.94859018
_cell_length_b   6.94858987
_cell_length_c   6.94858963
_cell_angle_alpha   96.45136408
_cell_angle_beta   99.57808933
_cell_angle_gamma   136.15765632
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tm(ZnAu)6
_chemical_formula_sum   'Tm1 Zn6 Au6'
_cell_volume   215.48306544
_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
  Zn  Zn1  1  0.00000000  0.00000000  0.50000000  1.0
  Zn  Zn2  1  0.50000000  0.50000000  0.50000000  1.0
  Zn  Zn3  1  0.50000000  0.00000000  0.00000000  1.0
  Zn  Zn4  1  0.00000000  0.50000000  0.00000000  1.0
  Zn  Zn5  1  0.74388652  0.50000000  0.24388652  1.0
  Zn  Zn6  1  0.25611348  0.50000000  0.75611348  1.0
  Au  Au7  1  1.00000000  0.33642433  0.33642433  1.0
  Au  Au8  1  0.00000000  0.66357567  0.66357567  1.0
  Au  Au9  1  0.66750681  1.00000000  0.66750681  1.0
  Au  Au10  1  0.33249319  0.00000000  0.33249319  1.0
  Au  Au11  1  0.50000000  0.32853908  0.82853908  1.0
  Au  Au12  1  0.50000000  0.67146092  0.17146092  1.0

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