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Bi12Rh3Br2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-645514 · Space group: Fddd (#70)

Basic Information

Formula
Bi12Rh3Br2
MP-ID
mp-645514
Elements
3
Sites
34
Density
9.7386
g/cm³
Volume
1,014.99
ų
Cell a
18.3139
Å
Cell b
16.6196
Å
Cell c
9.2825
Å
α Angle
84.98
°
β Angle
64.69
°
γ Angle
30.33
°
Space Group
Fddd
Point Group
mmm
Crystal System
Orthorhombic
Bravais Lattice
Orthorhombic F
Stability
Yes
Packing Fraction
0.7400

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
10.92 8.1043 17.2 (2,2,0)
11.73 7.5451 31.4 (0,1,-1)
13.41 6.6045 32.1 (1,1,1)
18.99 4.6746 2.2 (3,2,0)
21.93 4.0522 3.5 (4,4,0)
23.30 3.8180 5.9 (4,3,0)
23.58 3.7726 2.1 (0,2,-2)
24.09 3.6940 7.4 (1,3,-1)
24.86 3.5819 1.1 (1,2,1)
26.42 3.3730 64.1 (1,1,2)
27.00 3.3023 30.6 (2,2,2)
27.66 3.2255 29.8 (2,4,-1)
28.08 3.1774 1.8 (5,4,0)
28.67 3.1141 12.2 (3,3,2)
29.00 3.0790 16.0 (3,0,2)
29.41 3.0374 1.7 (3,4,1)
29.48 3.0301 46.4 (4,5,-1)
30.05 2.9736 20.8 (1,-1,3)
30.44 2.9369 24.2 (2,4,-2)
31.26 2.8612 53.4 (4,4,2)
31.84 2.8108 30.5 (3,5,-1)
32.06 2.7916 100.0 (0,3,-2)
33.16 2.7015 24.3 (6,6,0)
33.17 2.7006 8.5 (6,5,0)
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Energy Properties

Formation Energy/atom
-0.31919
eV/atom
Energy/atom
-4.55727
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-4.4944
eV/atom
Volume/atom
29.85
ų
c/a Ratio
-

Electronic Properties

Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
No
Total Mag. Moment
0.0003
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Bi · 0.706
Element Family
PostTransition-Noble
Solute Fraction
0.294
Interstitial Fraction
0.000

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.8037
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
6.6823
J/mol·K
Ω Parameter
0.5248
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
10.739%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3023
smaller = more stable mixing
VEC
5.706
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
10.319
kJ/mol; negative = exothermic mixing
Entropy Norm
0.7316
SS Former
0
Phase Tendency
IM

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.625
Family
Bi-rich Multi-Component
Matrix Element
Bi · 0.706

Related Tasks

Related computation task IDs (2)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-645514
Reference Citation

The crystal structure and related material properties of Bi12Rh3Br2 were obtained from the Materials Project database (MP-ID: mp-645514, 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

BibTeX
@article{Horton2025,
  author  = {Horton, Matthew K. and Huck, Patrick and Yang, Ruo Xi and Munro, Jason M. and Dwaraknath, Shyam and Ganose, Alex M. and Kingsbury, Ryan S. and Wen, Mingjian and Shen, Jimmy X. and Mathis, Tyler S. and Kaplan, Aaron D. and Berket, Karlo and Riebesell, Janosh and George, Janine and Rosen, Andrew S. and Spotte-Smith, Evan W. C. and McDermott, Matthew J. and Cohen, Orion A. and Dunn, Alex and Kuner, Matthew C. and Rignanese, Gian-Marco and Petretto, Guido and Waroquiers, David and Griffin, Sinead M. and Neaton, Jeffrey B. and Chrzan, Daryl C. and Asta, Mark and Hautier, Geoffroy and Cholia, Shreyas and Ceder, Gerbrand and Ong, Shyue Ping and Jain, Anubhav and Persson, Kristin A.},
  title   = {Accelerated data-driven materials science with the Materials Project},
  journal = {Nature Materials},
  year    = {2025},
  volume  = {24},
  number  = {10},
  pages   = {1522--1532},
  month   = {oct},
  doi     = {10.1038/s41563-025-02272-0},
  issn    = {1476-4660},
  url     = {https://doi.org/10.1038/s41563-025-02272-0},
  abstract = {The Materials Project was launched formally in 2011 to drive materials discovery forwards through high-throughput computation and open data. More than a decade later, the Materials Project has become an indispensable tool used by more than 600,000 materials researchers around the world. This Perspective describes how the Materials Project, as a data platform and a software ecosystem, has helped to shape research in data-driven materials science. We cover how sustainable software and computational methods have accelerated materials design while becoming more open source and collaborative in nature. Next, we present cases where the Materials Project was used to understand and discover functional materials. We then describe our efforts to meet the needs of an expanding user base, through technical infrastructure updates ranging from data architecture and cloud resources to interactive web applications. Finally, we discuss opportunities to better aid the research community, with the vision that more accessible and easy-to-understand materials data will result in democratized materials knowledge and an increasingly collaborative community.}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# generated using pymatgen
data_Bi12Rh3Br2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   18.31387563
_cell_length_b   16.61956622
_cell_length_c   9.28253237
_cell_angle_alpha   84.98396409
_cell_angle_beta   64.69020909
_cell_angle_gamma   30.32582683
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Bi12Rh3Br2
_chemical_formula_sum   'Bi24 Rh6 Br4'
_cell_volume   1014.98580889
_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
  Bi  Bi0  1  0.44245600  0.45119800  0.30758600  1.0
  Bi  Bi1  1  0.36763100  0.85591600  0.05742700  1.0
  Bi  Bi2  1  0.30758600  0.79876000  0.44245600  1.0
  Bi  Bi3  1  0.94241400  0.45124000  0.80754400  1.0
  Bi  Bi4  1  0.71902600  0.05742700  0.85591600  1.0
  Bi  Bi5  1  0.79880200  0.80754400  0.45124000  1.0
  Bi  Bi6  1  0.10731100  0.78591700  0.78727200  1.0
  Bi  Bi7  1  0.14268900  0.46408300  0.46272800  1.0
  Bi  Bi8  1  0.78591700  0.10731100  0.31949900  1.0
  Bi  Bi9  1  0.19257300  0.53097400  0.88236900  1.0
  Bi  Bi10  1  0.93050100  0.46272800  0.46408300  1.0
  Bi  Bi11  1  0.53097400  0.19257300  0.39408400  1.0
  Bi  Bi12  1  0.79876000  0.30758600  0.45119800  1.0
  Bi  Bi13  1  0.39408400  0.88236900  0.53097400  1.0
  Bi  Bi14  1  0.78727200  0.31949900  0.10731100  1.0
  Bi  Bi15  1  0.45124000  0.94241400  0.79880200  1.0
  Bi  Bi16  1  0.45119800  0.44245600  0.79876000  1.0
  Bi  Bi17  1  0.05742700  0.71902600  0.36763100  1.0
  Bi  Bi18  1  0.85591600  0.36763100  0.71902600  1.0
  Bi  Bi19  1  0.80754400  0.79880200  0.94241400  1.0
  Bi  Bi20  1  0.46408300  0.14268900  0.93050100  1.0
  Bi  Bi21  1  0.88236900  0.39408400  0.19257300  1.0
  Bi  Bi22  1  0.31949900  0.78727200  0.78591700  1.0
  Bi  Bi23  1  0.46272800  0.93050100  0.14268900  1.0
  Rh  Rh24  1  0.62500000  0.62500000  0.12500000  1.0
  Rh  Rh25  1  0.75000000  0.75000000  0.75000000  1.0
  Rh  Rh26  1  0.62500000  0.12500000  0.62500000  1.0
  Rh  Rh27  1  0.62500000  0.62500000  0.62500000  1.0
  Rh  Rh28  1  0.12500000  0.62500000  0.62500000  1.0
  Rh  Rh29  1  0.50000000  0.50000000  0.50000000  1.0
  Br  Br30  1  0.79154900  0.20845100  0.79154900  1.0
  Br  Br31  1  0.20845100  0.79154900  0.20845100  1.0
  Br  Br32  1  0.04154900  0.45845100  0.04154900  1.0
  Br  Br33  1  0.45845100  0.04154900  0.45845100  1.0
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