BiSb2Os

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-631474 · Space group: Fm-3m (#225)

Materials Project API

Basic Information

Formula

BiSb2Os

MP-ID

mp-631474

Elements

Sites

Density

11.6486

g/cm³

Volume

91.62

Å³

Cell a

5.0603

Cell b

5.0603

Cell c

5.0603

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 9)

2θ	d (Å)	I	hkl
24.88	3.5782	6.7	(1,1,0)
35.48	2.5301	100.0	(2,1,1)
43.82	2.0658	2.2	(2,0,0)
51.05	1.7891	17.9	(2,2,0)
57.60	1.6002	3.1	(3,2,1)
63.71	1.4608	36.8	(3,3,2)
75.09	1.2651	11.5	(4,2,2)
80.54	1.1927	1.6	(4,3,3)
85.89	1.1315	16.8	(4,3,1)

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Energy Properties

Formation Energy/atom

0.77871

eV/atom

Energy/atom

-39.94632

eV/atom

Energy above Hull

0.8417

eV/atom

Uncorrected Energy

-5.0586

eV/atom

Volume/atom

22.91

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0006

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000010

μB/Å³

Elastic Properties

K_VRH

97.004

GPa

G_VRH

-1.824

GPa

Young's Modulus E

GPa

Poisson Ratio ν

0.509

Pugh Ratio K/G

-53.182

Vickers Hardness Est.

GPa

Ductility

Ductile

Anisotropy

-4.925

Lame λ

98.220

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Sb · 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

0.6861

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

6.104%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.0704

smaller = more stable mixing

VEC

5.750

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

17.822

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

Sb-rich Multi-Component

Matrix Element

Sb · 0.500

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

-4.9250

Homogeneous Poisson ν

0.5090

Homogeneity

0.5090

Related Tasks

Related computation task IDs (5)

aaadoaik aaadulij aaadyfpf aaaetifw aaafsmrg

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-631474

Reference Citation

The crystal structure and related material properties of BiSb2Os were obtained from the Materials Project database (MP-ID: mp-631474, 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

Loading 3D structure…

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Raw CIF Data

# generated using pymatgen
data_BiSb2Os
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.06026260
_cell_length_b   5.06026260
_cell_length_c   5.06026260
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BiSb2Os
_chemical_formula_sum   'Bi1 Sb2 Os1'
_cell_volume   91.62292819
_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  0.00000000  0.00000000  0.00000000  1.0
  Sb  Sb1  1  0.25000000  0.25000000  0.25000000  1.0
  Sb  Sb2  1  0.75000000  0.75000000  0.75000000  1.0
  Os  Os3  1  0.50000000  0.50000000  0.50000000  1.0

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