Ba4Cu3Rh

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3202075 · Space group: P-6m2 (#187)

Materials Project API

Basic Information

Formula

Ba4Cu3Rh

MP-ID

mp-3202075

Elements

Sites

Density

4.8746

g/cm³

Volume

287.12

Å³

Cell a

4.4425

Cell b

4.4425

Cell c

16.7988

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P-6m2

Point Group

-6m2

Crystal System

Hexagonal

Bravais Lattice

Stability

Yes

Packing Fraction

0.7405

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
5.26	16.7988	5.9	(0,0,0,1)
10.53	8.3994	97.4	(0,0,0,2)
21.16	4.1997	8.0	(0,0,0,4)
23.12	3.8473	7.3	(1,0,-1,0)
23.12	3.8473	3.6	(0,1,-1,0)
23.73	3.7502	36.8	(1,0,-1,1)
25.46	3.4979	4.5	(1,0,-1,2)
25.46	3.4979	2.2	(0,1,-1,2)
28.14	3.1710	100.0	(1,0,-1,3)
31.54	2.8369	55.1	(1,0,-1,4)
31.97	2.7998	4.5	(0,0,0,6)
35.47	2.5306	65.1	(1,0,-1,5)
39.82	2.2638	3.7	(1,0,-1,6)
40.62	2.2213	23.7	(2,-1,-1,0)
40.62	2.2213	47.4	(1,1,-2,0)
42.08	2.1474	6.6	(2,-1,-1,2)
42.08	2.1474	13.3	(1,1,-2,2)
43.08	2.0998	19.7	(0,0,0,8)
44.50	2.0362	2.9	(1,0,-1,7)
44.50	2.0362	1.5	(0,1,-1,7)
46.24	1.9635	4.2	(2,-1,-1,4)
46.24	1.9635	2.1	(1,-2,1,4)
47.58	1.9112	1.9	(2,0,-2,1)
47.58	1.9112	3.8	(2,-2,0,1)

Get direct link

Energy Properties

Formation Energy/atom

-0.05772

eV/atom

Energy/atom

-20.39209

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-20.3921

eV/atom

Volume/atom

35.89

Å³

c/a Ratio

3.7814

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0125

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000040

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ba · 0.500

Element Family

Alkali-AlkEarth

Solute Fraction

0.500

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9743

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.1005

J/mol·K

Ω Parameter

3.9773

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

24.841%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5646

smaller = more stable mixing

VEC

6.250

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-2.625

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8869

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.530

Family

Ba-rich Multi-Component

Matrix Element

Ba · 0.500

Related Tasks

Related computation task IDs (1)

aaahaeut

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3202075

Reference Citation

The crystal structure and related material properties of Ba4Cu3Rh were obtained from the Materials Project database (MP-ID: mp-3202075, 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_Ba4Cu3Rh
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.44251011
_cell_length_b   4.44250892
_cell_length_c   16.79875912
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000157
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba4Cu3Rh
_chemical_formula_sum   'Ba4 Cu3 Rh1'
_cell_volume   287.12073771
_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
  Ba  Ba0  1  0.33333300  0.66666700  0.12844177  1.0
  Ba  Ba1  1  0.66666700  0.33333300  0.87319967  1.0
  Ba  Ba2  1  0.33333300  0.66666700  0.37155823  1.0
  Ba  Ba3  1  0.66666700  0.33333300  0.62680033  1.0
  Cu  Cu4  1  0.66666700  0.33333300  0.25000000  1.0
  Cu  Cu5  1  0.33333300  0.66666700  0.75000000  1.0
  Cu  Cu6  1  0.00000000  0.00000000  0.75000000  1.0
  Rh  Rh7  1  0.00000000  0.00000000  0.25000000  1.0

Get direct link