ThZnCu4Hg

High-Entropy Materials HEA

MP-ID: mp-3295012 · Space group: Pnma (#62)

Materials Project API

Basic Information

Formula

ThZnCu4Hg

MP-ID

mp-3295012

Elements

Sites

Density

11.1624

g/cm³

Volume

447.61

Å³

Cell a

5.0830

Cell b

8.3020

Cell c

10.6071

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pnma

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
13.54	6.5376	3.8	(0,1,1)
16.72	5.3036	3.2	(0,0,2)
19.36	4.5838	19.6	(1,0,1)
21.41	4.1510	9.3	(0,2,0)
22.15	4.0128	5.9	(1,1,1)
23.01	3.8656	6.5	(0,2,1)
26.56	3.3564	11.3	(1,1,2)
27.28	3.2688	13.4	(0,2,2)
27.42	3.2530	3.7	(0,1,3)
27.75	3.2151	9.4	(1,2,0)
29.02	3.0769	10.3	(1,2,1)
30.81	2.9026	52.3	(1,0,3)
32.57	2.7494	1.0	(1,2,2)
32.68	2.7399	40.4	(1,1,3)
33.29	2.6916	1.5	(0,2,3)
33.46	2.6777	7.4	(0,3,1)
33.80	2.6518	2.9	(0,0,4)
35.32	2.5415	47.8	(2,0,0)
35.54	2.5261	40.8	(0,1,4)
36.63	2.4534	27.6	(0,3,2)
37.82	2.3787	66.0	(1,2,3)
37.98	2.3691	100.0	(1,3,1)
37.99	2.3688	11.5	(2,1,1)
39.31	2.2919	17.5	(2,0,2)

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Energy Properties

Formation Energy/atom

-0.20907

eV/atom

Energy/atom

-25.22919

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-25.2292

eV/atom

Volume/atom

15.99

Å³

c/a Ratio

2.0868

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0132

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000030

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Cu · 0.571

Element Family

3d-TM

Solute Fraction

0.429

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1537

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.5922

J/mol·K

Ω Parameter

3.1785

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

13.077%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2243

smaller = more stable mixing

VEC

10.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-3.653

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8322

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfmhg

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295012

Reference Citation

The crystal structure and related material properties of ThZnCu4Hg were obtained from the Materials Project database (MP-ID: mp-3295012, 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_ThZnCu4Hg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.08296077
_cell_length_b   8.30201466
_cell_length_c   10.60710810
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ThZnCu4Hg
_chemical_formula_sum   'Th4 Zn4 Cu16 Hg4'
_cell_volume   447.60739038
_cell_formula_units_Z   4
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
  Th  Th0  1  0.25000000  0.25598158  0.55973269  1.0
  Th  Th1  1  0.75000000  0.74401842  0.44026731  1.0
  Th  Th2  1  0.25000000  0.75598158  0.94026731  1.0
  Th  Th3  1  0.75000000  0.24401842  0.05973269  1.0
  Zn  Zn4  1  0.75000000  0.68388386  0.75508360  1.0
  Zn  Zn5  1  0.25000000  0.31611614  0.24491640  1.0
  Zn  Zn6  1  0.75000000  0.18388386  0.74491640  1.0
  Zn  Zn7  1  0.25000000  0.81611614  0.25508360  1.0
  Cu  Cu8  1  0.50171901  0.56516960  0.18569663  1.0
  Cu  Cu9  1  0.00171901  0.43483040  0.81430337  1.0
  Cu  Cu10  1  0.99828099  0.06516960  0.31430337  1.0
  Cu  Cu11  1  0.49828099  0.93483040  0.68569663  1.0
  Cu  Cu12  1  0.75000000  0.93971777  0.88984739  1.0
  Cu  Cu13  1  0.25000000  0.06028223  0.11015261  1.0
  Cu  Cu14  1  0.75000000  0.43971777  0.61015261  1.0
  Cu  Cu15  1  0.25000000  0.56028223  0.38984739  1.0
  Cu  Cu16  1  0.75000000  0.58411430  0.98508289  1.0
  Cu  Cu17  1  0.25000000  0.41588570  0.01491711  1.0
  Cu  Cu18  1  0.75000000  0.08411430  0.51491711  1.0
  Cu  Cu19  1  0.25000000  0.91588570  0.48508289  1.0
  Cu  Cu20  1  0.50171901  0.06516960  0.31430337  1.0
  Cu  Cu21  1  0.00171901  0.93483040  0.68569663  1.0
  Cu  Cu22  1  0.99828099  0.56516960  0.18569663  1.0
  Cu  Cu23  1  0.49828099  0.43483040  0.81430337  1.0
  Hg  Hg24  1  0.75000000  0.36345982  0.36576017  1.0
  Hg  Hg25  1  0.25000000  0.63654018  0.63423983  1.0
  Hg  Hg26  1  0.75000000  0.86345982  0.13423983  1.0
  Hg  Hg27  1  0.25000000  0.13654018  0.86576017  1.0

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