Bi2OsAu

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-631571 · Space group: Fm-3m (#225)

Materials Project API

Basic Information

Formula

Bi2OsAu

MP-ID

mp-631571

Elements

Sites

Density

15.1800

g/cm³

Volume

88.08

Å³

Cell a

4.9941

Cell b

4.9941

Cell c

4.9941

α Angle

60.00

β Angle

60.00

γ Angle

60.00

Space Group

Fm-3m

Point Group

m-3m

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 5)

2θ	d (Å)	I	hkl
35.97	2.4971	100.0	(2,1,1)
51.78	1.7657	18.0	(2,2,0)
64.65	1.4417	37.5	(3,3,2)
76.26	1.2485	11.9	(4,2,2)
87.31	1.1167	17.6	(4,3,1)

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Energy Properties

Formation Energy/atom

0.72183

eV/atom

Energy/atom

-54.42185

eV/atom

Energy above Hull

0.7218

eV/atom

Uncorrected Energy

-4.8662

eV/atom

Volume/atom

22.02

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.1393

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.001580

μB/Å³

Elastic Properties

K_VRH

106.645

GPa

G_VRH

65.202

GPa

Young's Modulus E

162.491

GPa

Poisson Ratio ν

0.246

Pugh Ratio K/G

1.636

Vickers Hardness Est.

9.953

GPa

Ductility

Ductile

Anisotropy

-4.800

Lame λ

63.177

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Bi · 0.500

Element Family

PostTransition-Noble

Solute Fraction

0.500

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0397

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.6442

J/mol·K

Ω Parameter

1.9238

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

7.167%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2123

smaller = more stable mixing

VEC

7.250

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

6.439

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9464

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.309

Family

Bi-rich Multi-Component

Matrix Element

Bi · 0.500

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

-4.8000

Homogeneous Poisson ν

0.2460

Debye Temperature

244.2

Sound Velocity

2,299.8

m/s

Homogeneity

0.2460

Related Tasks

Related computation task IDs (5)

aaadnvqf aaadwkvw aaadyjju aaaetfrx aaafxeuu

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-631571

Reference Citation

The crystal structure and related material properties of Bi2OsAu were obtained from the Materials Project database (MP-ID: mp-631571, 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_Bi2OsAu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.99410569
_cell_length_b   4.99410569
_cell_length_c   4.99410569
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Bi2OsAu
_chemical_formula_sum   'Bi2 Os1 Au1'
_cell_volume   88.07612306
_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  0.75000000  0.75000000  0.75000000  1.0
  Bi  Bi1  1  0.25000000  0.25000000  0.25000000  1.0
  Os  Os2  1  0.50000000  0.50000000  0.50000000  1.0
  Au  Au3  1  0.00000000  0.00000000  0.00000000  1.0

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