BiAs2Os

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-631577 · Space group: F-43m (#216)

Materials Project API

Basic Information

Formula

BiAs2Os

MP-ID

mp-631577

Elements

Sites

Density

11.6725

g/cm³

Volume

78.11

Å³

Cell a

4.7981

Cell b

4.7981

Cell c

4.7981

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 9)

2θ	d (Å)	I	hkl
22.70	3.9177	21.9	(1,1,1)
37.49	2.3991	100.0	(2,1,1)
44.27	2.0459	12.3	(2,2,1)
54.06	1.6964	17.6	(2,2,0)
59.37	1.5567	5.3	(3,2,2)
67.64	1.3851	36.1	(3,3,2)
72.36	1.3059	4.1	(3,3,3)
79.98	1.1995	11.5	(4,2,2)
84.46	1.1470	4.3	(3,1,-1)

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Energy Properties

Formation Energy/atom

0.74283

eV/atom

Energy/atom

-34.48281

eV/atom

Energy above Hull

0.9708

eV/atom

Uncorrected Energy

-5.3023

eV/atom

Volume/atom

19.53

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0016

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000020

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

As · 0.500

Element Family

Metalloid-Nonmetal

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

1.7087

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

14.094%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.0726

smaller = more stable mixing

VEC

4.750

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

7.627

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

As-rich Multi-Component

Matrix Element

As · 0.500

Related Tasks

Related computation task IDs (5)

aaadoaul aaadwoxj aaadxnde aaaetibg aaafcuuh

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-631577

Reference Citation

The crystal structure and related material properties of BiAs2Os were obtained from the Materials Project database (MP-ID: mp-631577, 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_BiAs2Os
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.79812680
_cell_length_b   4.79812680
_cell_length_c   4.79812680
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BiAs2Os
_chemical_formula_sum   'Bi1 As2 Os1'
_cell_volume   78.10883599
_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
  As  As1  1  0.00000000  0.00000000  0.00000000  1.0
  As  As2  1  0.25000000  0.25000000  0.25000000  1.0
  Os  Os3  1  0.75000000  0.75000000  0.75000000  1.0

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