Bi3O2

Traditional Materials TRA

MP-ID: mp-1022722 · Space group: I4/mmm (#139)

Materials Project API

Basic Information

Formula

Bi3O2

MP-ID

mp-1022722

Elements

Sites

Density

9.8317

g/cm³

Volume

111.29

Å³

Cell a

7.6568

Cell b

7.6568

Cell c

7.6568

α Angle

150.10

β Angle

150.10

γ Angle

42.80

Space Group

I4/mmm

Point Group

4/mmm

Crystal System

Tetragonal

Bravais Lattice

Stability

Packing Fraction

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 16)

2θ	d (Å)	I	hkl
29.40	3.0383	100.0	(2,1,-2)
32.04	2.7939	36.2	(1,-1,0)
37.86	2.3763	11.3	(3,3,-3)
45.94	1.9756	16.9	(1,-1,1)
50.41	1.8101	24.9	(4,2,-3)
55.48	1.6562	35.3	(3,0,-2)
60.99	1.5192	12.0	(4,2,-4)
63.24	1.4704	11.2	(5,4,-5)
66.99	1.3969	5.5	(2,-2,0)
74.80	1.2692	7.6	(3,0,-3)
76.20	1.2495	6.8	(2,-2,1)
79.61	1.2043	5.9	(5,1,-3)
80.91	1.1882	1.5	(6,6,-6)
81.62	1.1796	11.5	(6,3,-5)
88.39	1.1059	10.9	(5,1,-4)
89.67	1.0934	4.2	(7,5,-6)

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Energy Properties

Formation Energy/atom

-0.96791

eV/atom

Energy/atom

-5.28112

eV/atom

Energy above Hull

0.1266

eV/atom

Uncorrected Energy

-5.0063

eV/atom

Volume/atom

22.26

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0030

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000030

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Bi · 0.600

Element Family

N/A

Solute Fraction

0.400

Interstitial Fraction

0.000

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.502

Family

Binary Alloy

Matrix Element

Bi · 0.600

Related Tasks

Related computation task IDs (5)

aaadbjni aaadonog aaadwewj aaaesqgr aaafbjxp

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1022722

Reference Citation

The crystal structure and related material properties of Bi3O2 were obtained from the Materials Project database (MP-ID: mp-1022722, 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_Bi3O2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.65683471
_cell_length_b   7.65683471
_cell_length_c   7.65683471
_cell_angle_alpha   150.09551903
_cell_angle_beta   150.09551903
_cell_angle_gamma   42.80120951
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Bi3O2
_chemical_formula_sum   'Bi3 O2'
_cell_volume   111.29293345
_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  0.33923200  0.33923200  0.00000000  1.0
  Bi  Bi1  1  0.66076800  0.66076800  0.00000000  1.0
  Bi  Bi2  1  0.00000000  0.00000000  0.00000000  1.0
  O  O3  1  0.25000000  0.75000000  0.50000000  1.0
  O  O4  1  0.75000000  0.25000000  0.50000000  1.0

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