Ba4Cu3Ge20

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-669542 · Space group: Pm-3n (#223)

Materials Project API

Basic Information

Formula

Ba4Cu3Ge20

MP-ID

mp-669542

Elements

Sites

Density

5.7499

g/cm³

Volume

1,266.50

Å³

Cell a

10.8194

Cell b

10.8194

Cell c

10.8194

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pm-3n

Point Group

m-3m

Crystal System

Cubic

Bravais Lattice

Stability

Yes

Packing Fraction

0.5236

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
11.57	7.6504	1.1	(1,1,0)
28.58	3.1233	25.0	(2,2,2)
29.77	3.0008	39.0	(3,2,0)
30.93	2.8916	100.0	(3,2,1)
33.12	2.7048	10.9	(4,0,0)
34.17	2.6241	13.9	(3,2,2)
35.19	2.5502	7.4	(3,3,0)
37.16	2.4193	3.8	(4,2,0)
41.74	2.1639	3.6	(4,3,0)
45.13	2.0091	5.0	(5,2,0)
45.94	1.9753	1.6	(5,2,1)
47.54	1.9126	3.6	(4,4,0)
49.10	1.8555	33.6	(4,3,3)
49.86	1.8288	11.2	(5,3,1)
50.62	1.8032	22.9	(6,0,0)
52.11	1.7551	42.4	(6,1,1)
53.57	1.7107	3.6	(6,2,0)
54.29	1.6897	3.0	(6,2,1)
57.11	1.6129	3.1	(6,3,0)
57.80	1.5952	3.3	(6,3,1)
59.16	1.5616	4.3	(4,4,4)
62.49	1.4862	5.6	(7,2,0)
63.15	1.4723	6.5	(6,3,3)
68.26	1.3741	8.8	(7,3,2)

Get direct link

Energy Properties

Formation Energy/atom

-0.27517

eV/atom

Energy/atom

-4.43940

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-4.4394

eV/atom

Volume/atom

23.45

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0160

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000010

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ge · 0.741

Element Family

PostTransition-Noble

Solute Fraction

0.259

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.7493

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

6.2299

J/mol·K

Ω Parameter

1.8866

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

22.966%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3943

smaller = more stable mixing

VEC

4.481

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-3.951

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6821

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.617

Family

Ge-rich Multi-Component

Matrix Element

Ge · 0.741

Related Tasks

Related computation task IDs (2)

aaacarmv aaacbnnj

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-669542

Reference Citation

The crystal structure and related material properties of Ba4Cu3Ge20 were obtained from the Materials Project database (MP-ID: mp-669542, 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…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_Ba4Cu3Ge20
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.81935200
_cell_length_b   10.81935200
_cell_length_c   10.81935200
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba4Cu3Ge20
_chemical_formula_sum   'Ba8 Cu6 Ge40'
_cell_volume   1266.49579288
_cell_formula_units_Z   2
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
  Ba  Ba0  1  0.75000000  0.50000000  0.00000000  1.0
  Ba  Ba1  1  0.50000000  0.50000000  0.50000000  1.0
  Ba  Ba2  1  0.00000000  0.00000000  0.00000000  1.0
  Ba  Ba3  1  0.50000000  0.00000000  0.25000000  1.0
  Ba  Ba4  1  0.00000000  0.75000000  0.50000000  1.0
  Ba  Ba5  1  0.00000000  0.25000000  0.50000000  1.0
  Ba  Ba6  1  0.25000000  0.50000000  0.00000000  1.0
  Ba  Ba7  1  0.50000000  0.00000000  0.75000000  1.0
  Cu  Cu8  1  0.00000000  0.50000000  0.25000000  1.0
  Cu  Cu9  1  0.25000000  0.00000000  0.50000000  1.0
  Cu  Cu10  1  0.50000000  0.75000000  0.00000000  1.0
  Cu  Cu11  1  0.50000000  0.25000000  0.00000000  1.0
  Cu  Cu12  1  0.00000000  0.50000000  0.75000000  1.0
  Cu  Cu13  1  0.75000000  0.00000000  0.50000000  1.0
  Ge  Ge14  1  0.50000000  0.61944800  0.18361300  1.0
  Ge  Ge15  1  0.50000000  0.38055200  0.81638700  1.0
  Ge  Ge16  1  0.00000000  0.68361300  0.11944800  1.0
  Ge  Ge17  1  0.81688900  0.18311100  0.81688900  1.0
  Ge  Ge18  1  0.11944800  0.00000000  0.68361300  1.0
  Ge  Ge19  1  0.31688900  0.31688900  0.31688900  1.0
  Ge  Ge20  1  0.38055200  0.18361300  0.50000000  1.0
  Ge  Ge21  1  0.68311100  0.31688900  0.31688900  1.0
  Ge  Ge22  1  0.00000000  0.31638700  0.88055200  1.0
  Ge  Ge23  1  0.61944800  0.81638700  0.50000000  1.0
  Ge  Ge24  1  0.81638700  0.50000000  0.38055200  1.0
  Ge  Ge25  1  0.18311100  0.18311100  0.81688900  1.0
  Ge  Ge26  1  0.18311100  0.81688900  0.18311100  1.0
  Ge  Ge27  1  0.68361300  0.11944800  0.00000000  1.0
  Ge  Ge28  1  0.18361300  0.50000000  0.61944800  1.0
  Ge  Ge29  1  0.68361300  0.88055200  0.00000000  1.0
  Ge  Ge30  1  0.68311100  0.68311100  0.31688900  1.0
  Ge  Ge31  1  0.88055200  0.00000000  0.31638700  1.0
  Ge  Ge32  1  0.31688900  0.68311100  0.31688900  1.0
  Ge  Ge33  1  0.18311100  0.18311100  0.18311100  1.0
  Ge  Ge34  1  0.31638700  0.88055200  0.00000000  1.0
  Ge  Ge35  1  0.88055200  0.00000000  0.68361300  1.0
  Ge  Ge36  1  0.81638700  0.50000000  0.61944800  1.0
  Ge  Ge37  1  0.38055200  0.81638700  0.50000000  1.0
  Ge  Ge38  1  0.50000000  0.61944800  0.81638700  1.0
  Ge  Ge39  1  0.68311100  0.31688900  0.68311100  1.0
  Ge  Ge40  1  0.81688900  0.18311100  0.18311100  1.0
  Ge  Ge41  1  0.00000000  0.31638700  0.11944800  1.0
  Ge  Ge42  1  0.31688900  0.68311100  0.68311100  1.0
  Ge  Ge43  1  0.18361300  0.50000000  0.38055200  1.0
  Ge  Ge44  1  0.00000000  0.68361300  0.88055200  1.0
  Ge  Ge45  1  0.81688900  0.81688900  0.18311100  1.0
  Ge  Ge46  1  0.11944800  0.00000000  0.31638700  1.0
  Ge  Ge47  1  0.61944800  0.18361300  0.50000000  1.0
  Ge  Ge48  1  0.18311100  0.81688900  0.81688900  1.0
  Ge  Ge49  1  0.50000000  0.38055200  0.18361300  1.0
  Ge  Ge50  1  0.31688900  0.31688900  0.68311100  1.0
  Ge  Ge51  1  0.68311100  0.68311100  0.68311100  1.0
  Ge  Ge52  1  0.81688900  0.81688900  0.81688900  1.0
  Ge  Ge53  1  0.31638700  0.11944800  0.00000000  1.0

Get direct link