Ba(BRh2)6

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3292589 · Space group: R-3m (#166)

Materials Project API

Basic Information

Formula

Ba(BRh2)6

MP-ID

mp-3292589

Elements

Sites

Density

9.7347

g/cm³

Volume

245.13

Å³

Cell a

6.5010

Cell b

6.5010

Cell c

6.5010

α Angle

104.00

β Angle

104.00

γ Angle

104.00

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
14.82	5.9778	32.2	(1,0,0)
17.31	5.1230	1.5	(1,0,-1)
22.86	3.8899	4.5	(1,1,-1)
28.82	3.0981	5.5	(2,0,-1)
28.82	3.0981	1.1	(0,2,-1)
29.89	2.9889	23.8	(2,0,0)
29.89	2.9889	47.7	(0,2,0)
30.22	2.9578	53.1	(2,-1,-1)
35.03	2.5615	11.4	(2,0,-2)
35.03	2.5615	5.7	(0,2,-2)
37.70	2.3860	35.3	(2,0,1)
37.70	2.3860	70.6	(2,1,0)
38.23	2.3545	100.0	(2,-1,-2)
38.23	2.3545	100.0	(2,1,-2)
42.24	2.1393	2.5	(3,-1,-1)
43.02	2.1024	23.9	(3,0,-1)
43.02	2.1024	11.9	(0,3,-1)
45.52	1.9926	4.6	(2,-1,2)
45.52	1.9926	92.6	(3,0,0)
45.97	1.9741	6.6	(3,0,-2)
45.97	1.9741	6.6	(2,0,-3)
46.03	1.9716	15.5	(2,1,1)
46.70	1.9450	22.1	(2,-2,2)
46.70	1.9450	11.1	(2,2,-2)

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Energy Properties

Formation Energy/atom

-0.36935

eV/atom

Energy/atom

-19.32790

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-19.3279

eV/atom

Volume/atom

12.90

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.9937

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.004050

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Rh · 0.632

Element Family

4d-TM

Solute Fraction

0.368

Interstitial Fraction

0.316

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8092

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

6.7277

J/mol·K

Ω Parameter

1.3293

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

23.633%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3126

smaller = more stable mixing

VEC

6.737

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-11.171

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7366

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.621

Family

Interstitial Alloy

Matrix Element

Rh · 0.632

Related Tasks

Related computation task IDs (1)

aaahfisb

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3292589

Reference Citation

The crystal structure and related material properties of Ba(BRh2)6 were obtained from the Materials Project database (MP-ID: mp-3292589, 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_Ba(BRh2)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.50102505
_cell_length_b   6.50102425
_cell_length_c   6.50102417
_cell_angle_alpha   104.00356689
_cell_angle_beta   104.00356851
_cell_angle_gamma   104.00358585
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba(BRh2)6
_chemical_formula_sum   'Ba1 B6 Rh12'
_cell_volume   245.13227938
_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  0.00000000  0.00000000  0.00000000  1.0
  B  B1  1  0.76899321  0.76899321  0.33870064  1.0
  B  B2  1  0.23100679  0.66129936  0.23100679  1.0
  B  B3  1  0.23100679  0.23100679  0.66129936  1.0
  B  B4  1  0.66129936  0.23100679  0.23100679  1.0
  B  B5  1  0.33870064  0.76899321  0.76899321  1.0
  B  B6  1  0.76899321  0.33870064  0.76899321  1.0
  Rh  Rh7  1  0.13392201  0.50000000  0.86607799  1.0
  Rh  Rh8  1  0.18798304  0.45791463  0.45791463  1.0
  Rh  Rh9  1  0.50000000  0.86607799  0.13392201  1.0
  Rh  Rh10  1  0.45791463  0.18798304  0.45791463  1.0
  Rh  Rh11  1  0.54208537  0.81201696  0.54208537  1.0
  Rh  Rh12  1  0.81201696  0.54208537  0.54208537  1.0
  Rh  Rh13  1  0.54208537  0.54208537  0.81201696  1.0
  Rh  Rh14  1  0.50000000  0.13392201  0.86607799  1.0
  Rh  Rh15  1  0.86607799  0.50000000  0.13392201  1.0
  Rh  Rh16  1  0.13392201  0.86607799  0.50000000  1.0
  Rh  Rh17  1  0.45791463  0.45791463  0.18798304  1.0
  Rh  Rh18  1  0.86607799  0.13392201  0.50000000  1.0

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