Cu6BiS6

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-675590 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Cu6BiS6

MP-ID

mp-675590

Elements

Sites

Density

5.1790

g/cm³

Volume

250.94

Å³

Cell a

3.7999

Cell b

3.9030

Cell c

19.0907

α Angle

91.89

β Angle

90.39

γ Angle

117.50

Space Group

Point Group

Crystal System

Triclinic

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
4.63	19.0745	45.4	(0,0,1)
9.27	9.5373	99.1	(0,0,2)
13.93	6.3582	36.2	(0,0,3)
18.61	4.7686	87.8	(0,0,4)
23.32	3.8149	51.5	(0,0,5)
25.75	3.4593	12.8	(0,1,0)
25.99	3.4283	26.0	(0,1,-1)
26.37	3.3797	27.2	(0,1,1)
26.45	3.3697	7.9	(1,0,0)
26.75	3.3324	100.0	(1,0,-1)
26.98	3.3043	7.3	(1,0,1)
27.06	3.2952	9.2	(0,1,-2)
27.10	3.2908	3.3	(1,-1,0)
27.44	3.2508	86.4	(1,-1,1)
27.57	3.2351	9.6	(1,-1,-1)
27.79	3.2104	36.6	(0,1,2)
27.86	3.2022	13.5	(1,0,-2)
28.07	3.1791	13.1	(0,0,6)
28.31	3.1528	16.5	(1,0,2)
28.57	3.1249	21.4	(1,-1,2)
28.83	3.0970	16.5	(1,-1,-2)
28.88	3.0919	38.3	(0,1,-3)
29.70	3.0083	31.8	(1,0,-3)
29.90	2.9881	62.9	(0,1,3)

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Energy Properties

Formation Energy/atom

-0.24185

eV/atom

Energy/atom

-13.45626

eV/atom

Energy above Hull

0.0443

eV/atom

Uncorrected Energy

-4.2626

eV/atom

Volume/atom

19.30

Å³

c/a Ratio

5.0240

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0306

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000120

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Cu · 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

0.2635

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

14.192%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3319

smaller = more stable mixing

VEC

8.231

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-24.374

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8292

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.605

Family

Cu-based Alloy

Matrix Element

Cu · 0.462

Related Tasks

Related computation task IDs (3)

aaacbydk aaadupdf aaadxcye

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-675590

Reference Citation

The crystal structure and related material properties of Cu6BiS6 were obtained from the Materials Project database (MP-ID: mp-675590, 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_Cu6BiS6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.79989000
_cell_length_b   3.90297656
_cell_length_c   19.09071362
_cell_angle_alpha   91.88877479
_cell_angle_beta   90.38500174
_cell_angle_gamma   117.49556443
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cu6BiS6
_chemical_formula_sum   'Cu6 Bi1 S6'
_cell_volume   250.93807093
_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  0.12347300  0.56653000  0.94732300  1.0
  Cu  Cu1  1  0.62775300  0.26049300  0.29267600  1.0
  Cu  Cu2  1  0.61405200  0.23869200  0.54176200  1.0
  Cu  Cu3  1  0.87215600  0.74338500  0.39969800  1.0
  Cu  Cu4  1  0.30919500  0.61662000  0.20168400  1.0
  Cu  Cu5  1  0.55937800  0.09720100  0.05790100  1.0
  Bi  Bi6  1  0.99398700  0.99692300  0.74976300  1.0
  S  S7  1  0.02547500  0.03306800  0.00068700  1.0
  S  S8  1  0.33028200  0.65659500  0.83798200  1.0
  S  S9  1  0.63398300  0.31534500  0.66389200  1.0
  S  S10  1  0.94427700  0.88873500  0.51159300  1.0
  S  S11  1  0.32325100  0.64739400  0.33253700  1.0
  S  S12  1  0.64300400  0.27275300  0.17082000  1.0

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