Th2Cu2Hg

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3253419 · Space group: Cmmm (#65)

Materials Project API

Basic Information

Formula

Th2Cu2Hg

MP-ID

mp-3253419

Elements

Sites

Density

11.6077

g/cm³

Volume

113.27

Å³

Cell a

7.3671

Cell b

7.3671

Cell c

3.6931

α Angle

90.00

β Angle

90.00

γ Angle

145.59

Space Group

Cmmm

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
12.58	7.0375	1.9	(1,-1,0)
21.34	4.1630	1.2	(1,0,0)
21.34	4.1630	1.2	(0,1,0)
24.10	3.6931	3.0	(0,0,1)
25.31	3.5188	8.7	(2,-2,0)
27.27	3.2702	6.6	(1,-1,1)
27.94	3.1930	38.1	(2,-1,0)
27.94	3.1930	38.1	(1,-2,0)
32.41	2.7627	77.6	(1,0,1)
32.41	2.7627	77.6	(0,1,1)
35.23	2.5476	100.0	(2,-2,1)
37.23	2.4154	12.9	(2,-1,1)
37.23	2.4154	12.9	(1,-2,1)
38.06	2.3646	28.2	(3,-2,0)
38.06	2.3646	28.2	(2,-3,0)
38.37	2.3458	10.9	(3,-3,0)
41.44	2.1790	42.0	(1,1,0)
45.55	1.9914	1.1	(3,-2,1)
45.55	1.9914	1.1	(2,-3,1)
45.82	1.9802	1.3	(3,-3,1)
48.51	1.8767	1.1	(1,1,1)
49.18	1.8525	1.5	(3,-1,0)
49.18	1.8525	1.5	(1,-3,0)
49.35	1.8466	25.4	(0,0,2)

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Energy Properties

Formation Energy/atom

-0.23142

eV/atom

Energy/atom

-43.83380

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-43.8338

eV/atom

Volume/atom

22.65

Å³

c/a Ratio

0.5013

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.7016

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.006190

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Th · 0.400

Element Family

Actinide

Solute Fraction

0.600

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0549

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.7706

J/mol·K

Ω Parameter

19.6799

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

15.180%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3124

smaller = more stable mixing

VEC

7.600

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-0.640

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9602

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.441

Family

Th-rich Multi-Component

Matrix Element

Th · 0.400

Related Tasks

Related computation task IDs (1)

aaahdctn

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3253419

Reference Citation

The crystal structure and related material properties of Th2Cu2Hg were obtained from the Materials Project database (MP-ID: mp-3253419, 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_Th2Cu2Hg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.36713437
_cell_length_b   7.36713327
_cell_length_c   3.69313875
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   145.59268854
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Th2Cu2Hg
_chemical_formula_sum   'Th2 Cu2 Hg1'
_cell_volume   113.26526693
_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
  Th  Th0  1  0.36751379  0.63248621  0.00000000  1.0
  Th  Th1  1  0.63248621  0.36751379  0.00000000  1.0
  Cu  Cu2  1  0.20160380  0.79839620  0.50000000  1.0
  Cu  Cu3  1  0.79839620  0.20160380  0.50000000  1.0
  Hg  Hg4  1  0.00000000  0.00000000  0.50000000  1.0

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