Cu4Sn7S16

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-675137 · Space group: R3m (#160)

Materials Project API

Basic Information

Formula

Cu4Sn7S16

MP-ID

mp-675137

Elements

Sites

Density

4.5483

g/cm³

Volume

583.49

Å³

Cell a

12.9534

Cell b

12.9534

Cell c

12.9534

α Angle

33.31

β Angle

33.31

γ Angle

33.31

Space Group

R3m

Point Group

Crystal System

Trigonal

Bravais Lattice

Stability

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
13.98	6.3330	3.7	(1,0,0)
14.49	6.1118	36.4	(2,2,2)
14.60	6.0674	38.8	(1,1,0)
16.84	5.2640	2.7	(2,1,1)
18.35	4.8348	3.8	(2,2,1)
21.81	4.0745	2.5	(3,3,3)
21.88	4.0613	1.4	(3,2,2)
23.84	3.7324	6.5	(3,3,2)
23.97	3.7121	3.8	(1,0,-1)
28.01	3.1854	35.9	(4,3,3)
28.13	3.1728	32.0	(3,2,1)
28.13	3.1728	16.0	(2,1,3)
28.18	3.1665	48.5	(2,0,0)
29.22	3.0559	1.7	(4,4,4)
29.44	3.0337	17.3	(2,2,0)
30.36	2.9444	1.9	(3,1,1)
32.63	2.7441	3.0	(4,3,2)
34.06	2.6320	100.0	(4,2,2)
37.06	2.4258	10.4	(5,5,4)
37.08	2.4248	1.0	(2,0,-1)
37.19	2.4174	5.9	(4,4,2)
37.33	2.4091	5.4	(2,1,-1)
38.14	2.3593	3.5	(5,4,3)
39.05	2.3068	1.0	(3,2,0)

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Energy Properties

Formation Energy/atom

-0.43152

eV/atom

Energy/atom

-13.21504

eV/atom

Energy above Hull

0.0142

eV/atom

Uncorrected Energy

-4.4374

eV/atom

Volume/atom

21.61

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 · 0.593

Element Family

Metalloid-Nonmetal

Solute Fraction

0.407

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9429

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.8397

J/mol·K

Ω Parameter

0.1184

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

17.387%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3159

smaller = more stable mixing

VEC

6.222

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-37.218

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8583

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.565

Family

S-rich Multi-Component

Matrix Element

S · 0.593

Related Tasks

Related computation task IDs (2)

aaacbyaq aaaeccyj

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-675137

Reference Citation

The crystal structure and related material properties of Cu4Sn7S16 were obtained from the Materials Project database (MP-ID: mp-675137, 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_Cu4Sn7S16
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   12.95337209
_cell_length_b   12.95337209
_cell_length_c   12.95337184
_cell_angle_alpha   33.30607455
_cell_angle_beta   33.30607455
_cell_angle_gamma   33.30607442
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cu4Sn7S16
_chemical_formula_sum   'Cu4 Sn7 S16'
_cell_volume   583.49023669
_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  0.00021800  0.00021800  0.00021800  1.0
  Cu  Cu1  1  0.70581600  0.70581600  0.70581600  1.0
  Cu  Cu2  1  0.29455500  0.29455500  0.29455500  1.0
  Cu  Cu3  1  0.18825100  0.18825100  0.18825100  1.0
  Sn  Sn4  1  0.24519900  0.75435300  0.75435300  1.0
  Sn  Sn5  1  0.75435300  0.75435300  0.24519900  1.0
  Sn  Sn6  1  0.75435300  0.24519900  0.75435300  1.0
  Sn  Sn7  1  0.49758700  0.49758700  0.49758700  1.0
  Sn  Sn8  1  0.25037400  0.74680800  0.25037400  1.0
  Sn  Sn9  1  0.74680800  0.25037400  0.25037400  1.0
  Sn  Sn10  1  0.25037400  0.25037400  0.74680800  1.0
  S  S11  1  0.87651500  0.87651500  0.87651500  1.0
  S  S12  1  0.35874800  0.88378100  0.88378000  1.0
  S  S13  1  0.88378000  0.88378100  0.35874800  1.0
  S  S14  1  0.88378000  0.35874800  0.88378000  1.0
  S  S15  1  0.62345800  0.62345800  0.62345800  1.0
  S  S16  1  0.38010500  0.86560900  0.38010500  1.0
  S  S17  1  0.86560900  0.38010500  0.38010500  1.0
  S  S18  1  0.38010500  0.38010500  0.86560900  1.0
  S  S19  1  0.13315700  0.61991700  0.61991700  1.0
  S  S20  1  0.61991700  0.61991700  0.13315700  1.0
  S  S21  1  0.61991700  0.13315700  0.61991700  1.0
  S  S22  1  0.37504100  0.37504100  0.37504100  1.0
  S  S23  1  0.11834200  0.63915400  0.11834200  1.0
  S  S24  1  0.63915400  0.11834200  0.11834200  1.0
  S  S25  1  0.11834200  0.11834200  0.63915400  1.0
  S  S26  1  0.12453900  0.12453900  0.12453900  1.0

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