Cu2SnHgS4

High-Entropy Materials HEA

MP-ID: mp-1025467 · Space group: I-42m (#121)

Materials Project API

Basic Information

Formula

Cu2SnHgS4

MP-ID

mp-1025467

Elements

Sites

Density

5.4570

g/cm³

Volume

174.86

Å³

Cell a

6.8172

Cell b

6.8172

Cell c

6.8172

α Angle

131.33

β Angle

131.33

γ Angle

71.29

Space Group

I-42m

Point Group

-42m

Crystal System

Tetragonal

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
16.00	5.5401	8.5	(1,1,-1)
17.70	5.0108	6.3	(1,0,0)
22.38	3.9726	11.7	(0,0,1)
27.63	3.2284	100.0	(1,1,0)
28.93	3.0862	2.8	(2,1,-1)
31.86	2.8091	16.2	(1,-1,1)
32.32	2.7701	8.3	(2,2,-2)
35.84	2.5054	9.8	(2,0,0)
36.68	2.4503	3.0	(1,0,1)
39.67	2.2722	6.1	(2,2,-1)
43.57	2.0774	1.4	(2,1,0)
45.67	1.9863	19.1	(0,0,2)
46.02	1.9724	36.1	(3,1,-1)
48.70	1.8698	2.5	(1,1,1)
49.35	1.8467	1.5	(3,3,-3)
51.43	1.7766	2.8	(1,-1,2)
54.22	1.6918	30.3	(2,0,1)
54.82	1.6746	14.4	(3,3,-2)
57.06	1.6142	7.1	(2,2,0)
62.06	1.4955	3.7	(3,1,0)
66.58	1.4045	6.0	(2,-2,2)
67.64	1.3850	2.5	(4,4,-4)
68.98	1.3615	1.0	(3,-1,1)
69.50	1.3525	2.3	(3,3,-1)

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Energy Properties

Formation Energy/atom

-0.53884

eV/atom

Energy/atom

-4.17224

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-3.9207

eV/atom

Volume/atom

21.86

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

S · 0.500

Element Family

Metalloid-Nonmetal

Solute Fraction

0.500

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2130

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.0849

J/mol·K

Ω Parameter

0.1779

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

16.478%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3214

smaller = more stable mixing

VEC

7.750

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-35.498

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8750

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (5)

aaadmumq aaaeajpa aaaeuuoi aaaezuze aaafijxj

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1025467

Reference Citation

The crystal structure and related material properties of Cu2SnHgS4 were obtained from the Materials Project database (MP-ID: mp-1025467, 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_Cu2SnHgS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.81721680
_cell_length_b   6.81721680
_cell_length_c   6.81721680
_cell_angle_alpha   131.33205737
_cell_angle_beta   131.33205737
_cell_angle_gamma   71.28603776
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cu2SnHgS4
_chemical_formula_sum   'Cu2 Sn1 Hg1 S4'
_cell_volume   174.86452675
_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
  Cu  Cu0  1  0.25000000  0.75000000  0.50000000  1.0
  Cu  Cu1  1  0.75000000  0.25000000  0.50000000  1.0
  Sn  Sn2  1  0.50000000  0.50000000  0.00000000  1.0
  Hg  Hg3  1  0.00000000  0.00000000  0.00000000  1.0
  S  S4  1  0.88209100  0.40079300  0.00000000  1.0
  S  S5  1  0.40079300  0.88209100  0.00000000  1.0
  S  S6  1  0.59920700  0.59920700  0.48129800  1.0
  S  S7  1  0.11790900  0.11790900  0.51870200  1.0

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