BeBiOs2

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-631507 · Space group: F-43m (#216)

Materials Project API

Basic Information

Formula

BeBiOs2

MP-ID

mp-631507

Elements

Sites

Density

15.3482

g/cm³

Volume

64.75

Å³

Cell a

4.5073

Cell b

4.5073

Cell c

4.5073

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
24.18	3.6802	23.2	(1,1,1)
28.00	3.1871	14.8	(1,1,0)
40.01	2.2536	100.0	(2,1,1)
47.30	1.9219	12.0	(2,2,1)
49.54	1.8401	4.3	(2,2,2)
57.86	1.5936	17.3	(2,2,0)
63.63	1.4624	5.0	(3,2,2)
65.49	1.4253	5.8	(3,2,1)
72.67	1.3011	35.7	(3,3,2)
77.87	1.2267	3.8	(3,3,3)
86.34	1.1268	11.8	(4,2,2)

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Energy Properties

Formation Energy/atom

0.97019

eV/atom

Energy/atom

-6.55085

eV/atom

Energy above Hull

1.0503

eV/atom

Uncorrected Energy

-6.5509

eV/atom

Volume/atom

16.19

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0090

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000140

μB/Å³

Elastic Properties

K_VRH

180.748

GPa

G_VRH

-30.528

GPa

Young's Modulus E

GPa

Poisson Ratio ν

0.589

Pugh Ratio K/G

-5.921

Vickers Hardness Est.

GPa

Ductility

Ductile

Anisotropy

-29.250

Lame λ

201.100

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Os · 0.500

Element Family

5d-TM

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

10.8838

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

12.530%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2575

smaller = more stable mixing

VEC

5.750

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

1.731

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

Os-rich Multi-Component

Matrix Element

Os · 0.500

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

-29.2500

Homogeneous Poisson ν

0.5890

Homogeneity

0.5890

Related Tasks

Related computation task IDs (5)

aaaddqyr aaadnyzm aaadwmzr aaaetdih aaafcury

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-631507

Reference Citation

The crystal structure and related material properties of BeBiOs2 were obtained from the Materials Project database (MP-ID: mp-631507, 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_BeBiOs2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.50725277
_cell_length_b   4.50725277
_cell_length_c   4.50725277
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BeBiOs2
_chemical_formula_sum   'Be1 Bi1 Os2'
_cell_volume   64.74716329
_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
  Be  Be0  1  0.50000000  0.50000000  0.50000000  1.0
  Bi  Bi1  1  0.75000000  0.75000000  0.75000000  1.0
  Os  Os2  1  0.00000000  0.00000000  0.00000000  1.0
  Os  Os3  1  0.25000000  0.25000000  0.25000000  1.0

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