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Bi2Rh3S2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-977592 · Space group: C2/m (#12)

Basic Information

Formula
Bi2Rh3S2
MP-ID
mp-977592
Elements
3
Sites
14
Density
9.3436
g/cm³
Volume
281.08
ų
Cell a
7.0733
Å
Cell b
7.0733
Å
Cell c
7.2317
Å
α Angle
108.56
°
β Angle
112.16
°
γ Angle
106.79
°
Space Group
C2/m
Point Group
2/m
Crystal System
Monoclinic
Bravais Lattice
Monoclinic C
Stability
Yes
Packing Fraction
0.5240

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
14.93 5.9333 1.3 (1,0,-1)
15.10 5.8685 48.7 (0,0,1)
15.29 5.7967 19.3 (0,1,-1)
21.06 4.2176 26.3 (1,1,-1)
21.29 4.1737 24.8 (1,-1,-1)
22.28 3.9897 23.0 (1,-1,1)
26.00 3.4274 1.9 (1,0,-2)
26.02 3.4248 14.2 (1,1,-2)
26.62 3.3481 10.3 (2,-1,-1)
27.24 3.2744 1.0 (1,-2,1)
30.12 2.9666 54.7 (2,0,-2)
30.46 2.9342 22.9 (0,0,2)
30.85 2.8984 48.1 (0,2,-2)
31.54 2.8363 23.4 (2,-2,0)
33.75 2.6555 1.9 (1,-1,-2)
33.80 2.6519 10.2 (1,2,-2)
34.50 2.6000 8.7 (2,-2,-1)
35.06 2.5596 1.3 (1,-1,2)
35.78 2.5097 3.3 (2,-2,1)
37.33 2.4087 100.0 (1,1,-3)
38.24 2.3536 90.4 (3,-1,-1)
40.51 2.2269 2.1 (3,0,-2)
40.77 2.2132 6.7 (3,-1,-2)
41.03 2.1996 7.0 (0,1,-3)
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Energy Properties

Formation Energy/atom
-0.51902
eV/atom
Energy/atom
-5.96870
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-29.7758
eV/atom
Volume/atom
20.08
ų
c/a Ratio
-

Electronic Properties

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

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
0.0000
μB
Mag. Ordering
Unknown
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
Rh · 0.429
Element Family
4d-TM
Solute Fraction
0.571
Interstitial Fraction
0.000

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0790
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.9707
J/mol·K
Ω Parameter
1.4492
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
16.278%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.2119
smaller = more stable mixing
VEC
7.000
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
7.585
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9821
SS Former
0
Phase Tendency
IM

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
C
Score
0.430
Family
Rh-rich Multi-Component
Matrix Element
Rh · 0.429

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-977592
Reference Citation

The crystal structure and related material properties of Bi2Rh3S2 were obtained from the Materials Project database (MP-ID: mp-977592, 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_Bi2Rh3S2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.07326070
_cell_length_b   7.07326070
_cell_length_c   7.23164921
_cell_angle_alpha   108.56377938
_cell_angle_beta   112.15681332
_cell_angle_gamma   106.79348857
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Bi2Rh3S2
_chemical_formula_sum   'Bi4 Rh6 S4'
_cell_volume   281.08294362
_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  0.23703075  0.98733700  0.22436575  1.0
  Bi  Bi1  1  0.74837613  0.50396462  0.25233875  1.0
  Bi  Bi2  1  0.25162387  0.49603638  0.74766125  1.0
  Bi  Bi3  1  0.76297025  0.01266300  0.77563425  1.0
  Rh  Rh4  1  -0.00000000  0.49999900  -0.00000000  1.0
  Rh  Rh5  1  0.27258623  0.27258623  -0.00000000  1.0
  Rh  Rh6  1  0.72741377  0.72741377  -0.00000000  1.0
  Rh  Rh7  1  0.50000000  0.00000100  -0.00000000  1.0
  Rh  Rh8  1  0.98670525  0.26577306  0.25247730  1.0
  Rh  Rh9  1  0.01329575  0.73422694  0.74752270  1.0
  S  S10  1  0.30367526  0.54251949  0.30804385  1.0
  S  S11  1  0.76552536  0.00436959  0.30804385  1.0
  S  S12  1  0.69632474  0.45748151  0.69195515  1.0
  S  S13  1  0.23447464  0.99563141  0.69195615  1.0
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