Cs4Bi2Au7

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3201848 · Space group: R-3m (#166)

Materials Project API

Basic Information

Formula

Cs4Bi2Au7

MP-ID

mp-3201848

Elements

Sites

Density

8.6269

g/cm³

Volume

448.17

Å³

Cell a

11.3785

Cell b

11.3785

Cell c

11.3785

α Angle

35.69

β Angle

35.69

γ Angle

35.69

Space Group

R-3m

Point Group

-3m

Crystal System

Trigonal

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
8.31	10.6424	14.3	(1,1,1)
14.93	5.9338	7.9	(1,0,0)
15.69	5.6484	76.1	(1,1,0)
16.66	5.3212	34.8	(2,2,2)
25.55	3.4866	19.7	(1,0,-1)
25.55	3.4866	39.4	(1,-1,0)
26.78	3.3295	100.0	(3,3,2)
29.72	3.0061	2.3	(1,1,-1)
30.12	2.9669	20.8	(2,0,0)
30.12	2.9669	10.4	(0,2,0)
30.66	2.9164	4.8	(3,2,1)
30.66	2.9164	23.9	(3,1,2)
31.68	2.8242	59.8	(2,2,0)
31.70	2.8226	3.8	(4,3,3)
33.69	2.6606	9.3	(4,4,4)
34.28	2.6160	8.0	(4,4,3)
35.66	2.5178	26.0	(3,3,1)
36.12	2.4867	32.1	(4,3,2)
39.58	2.2767	8.5	(2,0,-1)
39.58	2.2767	17.0	(2,-1,0)
39.62	2.2750	13.8	(5,4,4)
39.90	2.2596	2.3	(2,1,-1)
39.90	2.2596	4.5	(2,-1,1)
41.13	2.1946	1.6	(3,1,0)

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Energy Properties

Formation Energy/atom

-0.38322

eV/atom

Energy/atom

-44.34730

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-44.3473

eV/atom

Volume/atom

34.47

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0000

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

Au · 0.538

Element Family

5d-TM

Solute Fraction

0.462

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9840

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.1807

J/mol·K

Ω Parameter

4.3144

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

28.653%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.7755

smaller = more stable mixing

VEC

7.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-1.700

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8956

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.653

Family

Au-rich Multi-Component

Matrix Element

Au · 0.538

Related Tasks

Related computation task IDs (1)

aaahaema

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3201848

Reference Citation

The crystal structure and related material properties of Cs4Bi2Au7 were obtained from the Materials Project database (MP-ID: mp-3201848, 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_Cs4Bi2Au7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.37849885
_cell_length_b   11.37849850
_cell_length_c   11.37849853
_cell_angle_alpha   35.68745713
_cell_angle_beta   35.68746158
_cell_angle_gamma   35.68745558
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cs4Bi2Au7
_chemical_formula_sum   'Cs4 Bi2 Au7'
_cell_volume   448.16851860
_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
  Cs  Cs0  1  0.81294936  0.81294936  0.81294936  1.0
  Cs  Cs1  1  0.68710313  0.68710313  0.68710313  1.0
  Cs  Cs2  1  0.31289687  0.31289687  0.31289687  1.0
  Cs  Cs3  1  0.18705064  0.18705064  0.18705064  1.0
  Bi  Bi4  1  0.44336225  0.44336225  0.44336225  1.0
  Bi  Bi5  1  0.55663775  0.55663775  0.55663775  1.0
  Au  Au6  1  0.79556440  0.79556440  0.18975523  1.0
  Au  Au7  1  0.20443560  0.81024477  0.20443560  1.0
  Au  Au8  1  0.79556440  0.18975523  0.79556440  1.0
  Au  Au9  1  0.81024477  0.20443560  0.20443560  1.0
  Au  Au10  1  0.18975523  0.79556440  0.79556440  1.0
  Au  Au11  1  0.00000000  0.00000000  0.00000000  1.0
  Au  Au12  1  0.20443560  0.20443560  0.81024477  1.0

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