Bi3O7

Traditional Materials TRA

MP-ID: mp-1044088 · Space group: Pnma (#62)

Materials Project API

Basic Information

Formula

Bi3O7

MP-ID

mp-1044088

Elements

Sites

Density

7.4058

g/cm³

Volume

662.74

Å³

Cell a

6.9094

Cell b

7.9392

Cell c

12.0818

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pnma

Point Group

mmm

Crystal System

Orthorhombic

Bravais Lattice

Orthorhombic P

Stability

Packing Fraction

0.5240

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å

Diffraction Peaks (Top 24)

2θ	d (Å)	I	hkl
14.66	6.0409	21.5	(0,0,2)
14.77	5.9978	20.9	(1,0,1)
22.40	3.9696	100.0	(0,2,0)
25.60	3.4794	92.6	(1,0,3)
25.79	3.4547	64.4	(2,0,0)
26.88	3.3174	10.6	(0,2,2)
26.93	3.3103	9.9	(1,2,1)
29.57	3.0205	19.8	(0,0,4)
29.79	2.9989	6.2	(2,0,2)
29.88	2.9906	1.9	(1,2,2)
34.27	2.6165	59.1	(1,2,3)
34.41	2.6060	51.9	(2,2,0)
37.41	2.4037	22.5	(0,2,4)
37.59	2.3928	6.3	(2,2,2)
39.51	2.2809	4.0	(1,0,5)
39.64	2.2739	29.2	(2,0,4)
45.02	2.0136	2.0	(0,0,6)
45.36	1.9993	22.7	(3,0,3)
45.71	1.9848	18.6	(0,4,0)
45.89	1.9777	5.2	(1,2,5)
46.00	1.9731	38.2	(2,2,4)
46.18	1.9656	1.2	(3,2,1)
48.26	1.8856	2.3	(0,4,2)
48.30	1.8843	1.4	(1,4,1)

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Energy Properties

Formation Energy/atom

-1.17118

eV/atom

Energy/atom

-5.80177

eV/atom

Energy above Hull

0.1426

eV/atom

Uncorrected Energy

-5.3209

eV/atom

Volume/atom

16.57

Å³

c/a Ratio

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0112

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

O · 0.700

Element Family

N/A

Solute Fraction

0.300

Interstitial Fraction

0.000

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.628

Family

Binary Alloy

Matrix Element

O · 0.700

Related Tasks

Related computation task IDs (2)

aaachkpa aaaczega

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1044088

Reference Citation

The crystal structure and related material properties of Bi3O7 were obtained from the Materials Project database (MP-ID: mp-1044088, 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

BibTeX

@article{Horton2025,
  author  = {Horton, Matthew K. and Huck, Patrick and Yang, Ruo Xi and Munro, Jason M. and Dwaraknath, Shyam and Ganose, Alex M. and Kingsbury, Ryan S. and Wen, Mingjian and Shen, Jimmy X. and Mathis, Tyler S. and Kaplan, Aaron D. and Berket, Karlo and Riebesell, Janosh and George, Janine and Rosen, Andrew S. and Spotte-Smith, Evan W. C. and McDermott, Matthew J. and Cohen, Orion A. and Dunn, Alex and Kuner, Matthew C. and Rignanese, Gian-Marco and Petretto, Guido and Waroquiers, David and Griffin, Sinead M. and Neaton, Jeffrey B. and Chrzan, Daryl C. and Asta, Mark and Hautier, Geoffroy and Cholia, Shreyas and Ceder, Gerbrand and Ong, Shyue Ping and Jain, Anubhav and Persson, Kristin A.},
  title   = {Accelerated data-driven materials science with the Materials Project},
  journal = {Nature Materials},
  year    = {2025},
  volume  = {24},
  number  = {10},
  pages   = {1522--1532},
  month   = {oct},
  doi     = {10.1038/s41563-025-02272-0},
  issn    = {1476-4660},
  url     = {https://doi.org/10.1038/s41563-025-02272-0},
  abstract = {The Materials Project was launched formally in 2011 to drive materials discovery forwards through high-throughput computation and open data. More than a decade later, the Materials Project has become an indispensable tool used by more than 600,000 materials researchers around the world. This Perspective describes how the Materials Project, as a data platform and a software ecosystem, has helped to shape research in data-driven materials science. We cover how sustainable software and computational methods have accelerated materials design while becoming more open source and collaborative in nature. Next, we present cases where the Materials Project was used to understand and discover functional materials. We then describe our efforts to meet the needs of an expanding user base, through technical infrastructure updates ranging from data architecture and cloud resources to interactive web applications. Finally, we discuss opportunities to better aid the research community, with the vision that more accessible and easy-to-understand materials data will result in democratized materials knowledge and an increasingly collaborative community.}
}

3D Crystal Structure Rendering

Loading 3D structure…

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Raw CIF Data

# generated using pymatgen
data_Bi3O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.90934800
_cell_length_b   7.93915300
_cell_length_c   12.08179200
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Bi3O7
_chemical_formula_sum   'Bi12 O28'
_cell_volume   662.73909953
_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  0.24185500  0.75531400  0.03714600  1.0
  Bi  Bi1  1  0.74185500  0.74468600  0.96285400  1.0
  Bi  Bi2  1  0.75814500  0.24468600  0.53714600  1.0
  Bi  Bi3  1  0.25814500  0.25531400  0.46285400  1.0
  Bi  Bi4  1  0.24311100  0.73448600  0.75000000  1.0
  Bi  Bi5  1  0.74311100  0.76551400  0.25000000  1.0
  Bi  Bi6  1  0.75688900  0.26551400  0.25000000  1.0
  Bi  Bi7  1  0.25688900  0.23448500  0.75000000  1.0
  Bi  Bi8  1  0.74185500  0.74468600  0.53714600  1.0
  Bi  Bi9  1  0.24185500  0.75531400  0.46285400  1.0
  Bi  Bi10  1  0.25814500  0.25531400  0.03714600  1.0
  Bi  Bi11  1  0.75814500  0.24468600  0.96285400  1.0
  O  O12  1  0.56177000  0.21546200  0.10835000  1.0
  O  O13  1  0.06177000  0.28453800  0.89165000  1.0
  O  O14  1  0.43823000  0.78453800  0.60835000  1.0
  O  O15  1  0.93823000  0.71546200  0.39165000  1.0
  O  O16  1  0.43823000  0.78453800  0.89165000  1.0
  O  O17  1  0.93823000  0.71546200  0.10835000  1.0
  O  O18  1  0.56177000  0.21546200  0.39165000  1.0
  O  O19  1  0.06177000  0.28453800  0.60835000  1.0
  O  O20  1  0.94933700  0.29884100  0.10705000  1.0
  O  O21  1  0.44933700  0.20115900  0.89295000  1.0
  O  O22  1  0.05066300  0.70115900  0.60705000  1.0
  O  O23  1  0.55066300  0.79884100  0.39295000  1.0
  O  O24  1  0.05066300  0.70115900  0.89295000  1.0
  O  O25  1  0.55066300  0.79884100  0.10705000  1.0
  O  O26  1  0.94933700  0.29884100  0.39295000  1.0
  O  O27  1  0.44933700  0.20115900  0.60705000  1.0
  O  O28  1  0.15222000  0.98743000  0.75000000  1.0
  O  O29  1  0.65222000  0.51257000  0.25000000  1.0
  O  O30  1  0.84778000  0.01257000  0.25000000  1.0
  O  O31  1  0.34778000  0.48743000  0.75000000  1.0
  O  O32  1  0.31656800  0.50699100  0.41662000  1.0
  O  O33  1  0.81656800  0.99300900  0.58338000  1.0
  O  O34  1  0.68343200  0.49300900  0.91662000  1.0
  O  O35  1  0.18343200  0.00699100  0.08338000  1.0
  O  O36  1  0.68343200  0.49300900  0.58338000  1.0
  O  O37  1  0.18343200  0.00699100  0.41662000  1.0
  O  O38  1  0.31656800  0.50699100  0.08338000  1.0
  O  O39  1  0.81656800  0.99300900  0.91662000  1.0

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