Co(BiO3)2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-765403 · Space group: P321 (#150)

Materials Project API

Basic Information

Formula

Co(BiO3)2

MP-ID

mp-765403

Elements

Sites

Density

8.5193

g/cm³

Volume

334.99

Å³

Cell a

8.8099

Cell b

8.8099

Cell c

4.9839

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P321

Point Group

Crystal System

Trigonal

Bravais Lattice

Stability

Yes

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 24)

2θ	d (Å)	I	hkl
20.16	4.4049	11.4	(2,-1,-1,0)
20.16	4.4049	22.8	(1,1,-2,0)
27.01	3.3006	50.0	(1,-2,1,1)
27.02	3.3006	100.0	(2,-1,-1,1)
27.02	3.3006	50.0	(2,-1,-1,-1)
27.02	3.3006	50.0	(1,1,-2,1)
27.02	3.3006	50.0	(1,-2,1,-1)
29.49	3.0293	9.8	(2,-2,0,1)
29.49	3.0293	9.9	(0,2,-2,-1)
29.49	3.0293	9.8	(2,0,-2,-1)
29.49	3.0293	9.9	(2,0,-2,1)
29.49	3.0293	9.9	(2,-2,0,-1)
29.49	3.0293	9.8	(0,2,-2,1)
31.01	2.8837	6.7	(3,-1,-2,0)
31.01	2.8837	6.7	(3,-2,-1,0)
31.01	2.8837	6.7	(2,1,-3,0)
31.01	2.8837	6.7	(2,-3,1,0)
31.01	2.8837	13.4	(1,2,-3,0)
35.29	2.5432	26.5	(3,0,-3,0)
35.29	2.5432	26.5	(3,-3,0,0)
35.29	2.5432	26.5	(0,3,-3,0)
35.98	2.4960	1.9	(3,-2,-1,1)
35.98	2.4960	1.0	(1,-3,2,1)
35.98	2.4960	3.0	(3,-1,-2,1)

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Energy Properties

Formation Energy/atom

-1.33589

eV/atom

Energy/atom

-6.29158

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-19.5508

eV/atom

Volume/atom

12.41

Å³

c/a Ratio

0.5657

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0009

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.667

Element Family

Metalloid-Nonmetal

Solute Fraction

0.333

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8487

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.0560

J/mol·K

Ω Parameter

1.0958

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

47.757%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.6924

smaller = more stable mixing

VEC

4.778

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

2.279

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7725

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.632

Family

O-rich Multi-Component

Matrix Element

O · 0.667

Related Tasks

Related computation task IDs (2)

aaabxzmc aaafzxny

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-765403

Reference Citation

The crystal structure and related material properties of Co(BiO3)2 were obtained from the Materials Project database (MP-ID: mp-765403, 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_Co(BiO3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.80988727
_cell_length_b   8.80987515
_cell_length_c   4.98388134
_cell_angle_alpha   90.00020800
_cell_angle_beta   89.99994362
_cell_angle_gamma   120.00002840
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Co(BiO3)2
_chemical_formula_sum   'Co3 Bi6 O18'
_cell_volume   334.99498568
_cell_formula_units_Z   3
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
  Co  Co0  1  -0.00001105  -0.00001469  0.50000486  1.0
  Co  Co1  1  0.33334084  0.66666835  -0.00021636  1.0
  Co  Co2  1  0.66666553  0.33334267  0.00021746  1.0
  Bi  Bi3  1  0.00001355  0.37691271  0.50000462  1.0
  Bi  Bi4  1  0.28977762  0.28978909  0.00000725  1.0
  Bi  Bi5  1  0.00000803  0.71021218  0.00000594  1.0
  Bi  Bi6  1  0.62308862  0.62310171  0.50000444  1.0
  Bi  Bi7  1  0.37690232  -0.00000693  0.50001020  1.0
  Bi  Bi8  1  0.71021188  -0.00000365  0.00000493  1.0
  O  O9  1  0.08171487  0.19929072  0.71600452  1.0
  O  O10  1  0.23195842  0.46517117  0.21919334  1.0
  O  O11  1  0.13708529  0.59973398  0.78297967  1.0
  O  O12  1  0.40026958  0.53735013  0.78298415  1.0
  O  O13  1  0.23322120  0.76804442  0.21918782  1.0
  O  O14  1  0.11757253  0.91827817  0.71601089  1.0
  O  O15  1  0.53483538  0.76678325  0.21918691  1.0
  O  O16  1  0.19928289  0.08170590  0.28399131  1.0
  O  O17  1  0.46265737  0.86291472  0.78297202  1.0
  O  O18  1  0.80070908  0.88242335  0.71601128  1.0
  O  O19  1  0.46514768  0.23195337  0.78080039  1.0
  O  O20  1  0.59972352  0.13706409  0.21701348  1.0
  O  O21  1  0.53733699  0.40027803  0.21702639  1.0
  O  O22  1  0.76804948  0.23320793  0.78079301  1.0
  O  O23  1  0.91828898  0.11757976  0.28398917  1.0
  O  O24  1  0.76679389  0.53484944  0.78080332  1.0
  O  O25  1  0.86293755  0.46266367  0.21702025  1.0
  O  O26  1  0.88241596  0.80070645  0.28398475  1.0

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