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
oF
Stability
Yes
Packing Fraction
-
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 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) |
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
0.5069
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
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Bi · 0.706
Element Family
PostTransition-Noble
Solute Fraction
0.294
Interstitial Fraction
0.000
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
Related Tasks
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
3D Crystal Structure Rendering
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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
