Bi2Rh3S2

高熵材料 HEA 传统材料 TRA

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

Materials Project API

Basic Information

Formula

Bi2Rh3S2

MP-ID

mp-977592

Elements

Sites

Density

9.3436

g/cm³

Volume

281.08

Å³

Cell a

7.0733

Cell b

7.0733

Cell c

7.2317

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

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
14.93	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

Å³

c/a Ratio

1.0224

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0000

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Shared across all datasets

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

HEA

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

Phase Tendency

Traditional Material Features

TRA

ROM Blended-Feature Radar

Rating & Classification

Related Tasks

Related computation task IDs (5)

aaadnhfc aaadrkuw aaaelrdm aaaeucyn aaafwzfz

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

3D Crystal Structure Rendering

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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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