Bi2O5

Traditional Materials TRA

MP-ID: mp-1043783 · Space group: P2_1/c (#14)

Materials Project API

Basic Information

Formula

Bi2O5

MP-ID

mp-1043783

Elements

Sites

Density

7.1609

g/cm³

Volume

461.89

Å³

Cell a

10.5035

Cell b

5.5364

Cell c

9.0990

α Angle

60.80

β Angle

90.00

γ Angle

90.00

Space Group

P2_1/c

Point Group

2/m

Crystal System

Monoclinic

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 24)

2θ	d (Å)	I	hkl
13.98	6.3353	14.1	(1,0,1)
16.88	5.2518	19.5	(2,0,0)
18.25	4.8615	28.8	(1,1,1)
18.36	4.8329	81.7	(0,1,0)
20.23	4.3904	21.3	(1,1,0)
20.27	4.3808	20.3	(2,0,1)
20.91	4.2493	2.1	(0,1,2)
22.39	3.9714	26.9	(0,0,2)
22.57	3.9391	100.0	(1,1,2)
23.45	3.7931	4.1	(2,1,1)
23.96	3.7147	41.0	(1,0,2)
25.04	3.5563	4.4	(2,1,0)
27.22	3.2765	2.0	(1,1,-1)
28.17	3.1677	2.3	(2,0,2)
30.29	2.9511	1.1	(3,1,1)
30.75	2.9076	2.2	(1,1,3)
31.02	2.8827	71.2	(2,1,-1)
31.55	2.8353	21.6	(3,1,0)
32.66	2.7422	9.4	(0,2,2)
33.15	2.7021	60.7	(3,1,2)
33.78	2.6532	6.5	(1,2,2)
34.14	2.6263	25.6	(3,0,2)
34.15	2.6259	27.3	(4,0,0)
34.18	2.6231	29.4	(1,2,1)

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Energy Properties

Formation Energy/atom

-1.04658

eV/atom

Energy/atom

-5.69227

eV/atom

Energy above Hull

0.2047

eV/atom

Uncorrected Energy

-5.2016

eV/atom

Volume/atom

16.50

Å³

c/a Ratio

0.8663

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0003

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 · 0.714

Element Family

N/A

Solute Fraction

0.286

Interstitial Fraction

0.000

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.586

Family

Binary Alloy

Matrix Element

O · 0.714

Related Tasks

Related computation task IDs (2)

aaachkcd aaadzsnw

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1043783

Reference Citation

The crystal structure and related material properties of Bi2O5 were obtained from the Materials Project database (MP-ID: mp-1043783, 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_Bi2O5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.50353300
_cell_length_b   5.53642600
_cell_length_c   9.09896787
_cell_angle_alpha   60.80065908
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Bi2O5
_chemical_formula_sum   'Bi8 O20'
_cell_volume   461.88653828
_cell_formula_units_Z   4
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  0.40291400  0.21423300  0.03316100  1.0
  Bi  Bi1  1  0.59708600  0.78576700  0.96683900  1.0
  Bi  Bi2  1  0.90291400  0.78576700  0.46683900  1.0
  Bi  Bi3  1  0.09708600  0.21423300  0.53316100  1.0
  Bi  Bi4  1  0.88964400  0.00172000  0.87332200  1.0
  Bi  Bi5  1  0.11035600  0.99828000  0.12667800  1.0
  Bi  Bi6  1  0.61035600  0.00172000  0.37332200  1.0
  Bi  Bi7  1  0.38964400  0.99828000  0.62667800  1.0
  O  O8  1  0.93468400  0.93465000  0.64637000  1.0
  O  O9  1  0.98602600  0.38955100  0.66766600  1.0
  O  O10  1  0.79424200  0.16505200  0.32148000  1.0
  O  O11  1  0.42154900  0.86725900  0.44012800  1.0
  O  O12  1  0.71884900  0.62073300  0.49631400  1.0
  O  O13  1  0.78115100  0.62073300  0.99631400  1.0
  O  O14  1  0.51397400  0.38955100  0.16766600  1.0
  O  O15  1  0.48602600  0.61044900  0.83233400  1.0
  O  O16  1  0.57845100  0.13274100  0.55987200  1.0
  O  O17  1  0.43468400  0.06535000  0.85363000  1.0
  O  O18  1  0.28115100  0.37926700  0.50368600  1.0
  O  O19  1  0.06531600  0.06535000  0.35363000  1.0
  O  O20  1  0.56531600  0.93465000  0.14637000  1.0
  O  O21  1  0.21884900  0.37926700  0.00368600  1.0
  O  O22  1  0.92154900  0.13274100  0.05987200  1.0
  O  O23  1  0.07845100  0.86725900  0.94012800  1.0
  O  O24  1  0.20575800  0.83494800  0.67852000  1.0
  O  O25  1  0.01397400  0.61044900  0.33233400  1.0
  O  O26  1  0.29424200  0.83494800  0.17852000  1.0
  O  O27  1  0.70575800  0.16505200  0.82148000  1.0

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