BiMoRh

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-631482 · Space group: F-43m (#216)

Materials Project API

Basic Information

Formula

BiMoRh

MP-ID

mp-631482

Elements

Sites

Density

10.6252

g/cm³

Volume

63.74

Å³

Cell a

4.4837

Cell b

4.4837

Cell c

4.4837

α Angle

60.00

β Angle

60.00

γ Angle

60.00

Space Group

F-43m

Point Group

-43m

Crystal System

Cubic

Bravais Lattice

Stability

Packing Fraction

0.7405

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 11)

2θ	d (Å)	I	hkl
24.31	3.6609	28.6	(1,1,1)
28.15	3.1704	34.9	(1,1,0)
40.23	2.2418	100.0	(2,1,1)
47.56	1.9118	14.8	(2,2,1)
49.82	1.8305	10.2	(2,2,2)
58.20	1.5852	16.9	(2,2,0)
64.00	1.4547	6.2	(3,2,2)
65.87	1.4179	13.5	(3,2,1)
73.11	1.2943	34.7	(3,3,2)
78.36	1.2203	4.9	(3,3,3)
86.91	1.1209	11.5	(4,2,2)

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Energy Properties

Formation Energy/atom

0.52414

eV/atom

Energy/atom

-35.71268

eV/atom

Energy above Hull

0.7002

eV/atom

Uncorrected Energy

-6.8261

eV/atom

Volume/atom

21.25

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0044

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000070

μB/Å³

Elastic Properties

K_VRH

130.515

GPa

G_VRH

22.360

GPa

Young's Modulus E

63.456

GPa

Poisson Ratio ν

0.419

Pugh Ratio K/G

5.837

Vickers Hardness Est.

0.000

GPa

Ductility

Brittle

Anisotropy

-6.268

Lame λ

115.608

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Bi · 0.333

Element Family

PostTransition-Noble

Solute Fraction

0.667

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0986

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.1339

J/mol·K

Ω Parameter

1.0674

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

7.805%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1062

smaller = more stable mixing

VEC

6.667

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

16.194

kJ/mol; negative = exothermic mixing

Entropy Norm

1.0000

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.230

Family

Bi-rich Multi-Component

Matrix Element

Bi · 0.333

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

-6.2680

Homogeneous Poisson ν

0.4190

Debye Temperature

176.9

Sound Velocity

1,646.4

m/s

Homogeneity

0.4190

Related Tasks

Related computation task IDs (5)

aaadnouh aaadwmsv aaadyayq aaaetrmb aaafcknv

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-631482

Reference Citation

The crystal structure and related material properties of BiMoRh were obtained from the Materials Project database (MP-ID: mp-631482, 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_BiMoRh
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.48367359
_cell_length_b   4.48367359
_cell_length_c   4.48367359
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BiMoRh
_chemical_formula_sum   'Bi1 Mo1 Rh1'
_cell_volume   63.73631754
_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
  Bi  Bi0  1  0.50000000  0.50000000  0.50000000  1.0
  Mo  Mo1  1  0.25000000  0.25000000  0.25000000  1.0
  Rh  Rh2  1  0.00000000  0.00000000  0.00000000  1.0

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