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Bi3BrO4

Elasticity Data ELA

MP-ID: mp-866311 · Space group: P4/mmm (#123)

Basic Information

Formula
Bi3BrO4
MP-ID
mp-866311
Elements
3
Sites
8
Density
8.8379
g/cm³
Volume
144.83
ų
Cell a
3.9407
Å
Cell b
5.5731
Å
Cell c
10.8644
Å
α Angle
120.86
°
β Angle
111.21
°
γ Angle
45.00
°
Space Group
P4/mmm
Point Group
4/mmm
Crystal System
Tetragonal
Bravais Lattice
Tetragonal P
Stability
No
Packing Fraction
0.6800

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
9.48 9.3261 27.7 (0,0,1)
19.03 4.6630 10.9 (0,0,2)
22.56 3.9409 6.2 (0,1,-1)
22.56 3.9407 6.2 (1,1,-1)
24.51 3.6315 11.4 (0,1,-2)
24.51 3.6314 11.4 (1,1,0)
24.53 3.6286 12.1 (0,1,0)
24.53 3.6285 12.1 (1,1,-2)
28.72 3.1087 13.0 (0,0,3)
29.66 3.0116 100.0 (0,1,-3)
29.66 3.0115 100.0 (1,1,1)
29.70 3.0082 99.2 (0,1,1)
29.70 3.0082 99.2 (1,1,-3)
32.12 2.7866 70.0 (1,0,0)
32.12 2.7865 70.0 (1,2,-2)
38.62 2.3315 36.5 (0,0,4)
43.58 2.0766 10.3 (1,0,3)
43.62 2.0750 10.5 (1,2,-5)
43.62 2.0750 10.5 (1,2,1)
43.66 2.0733 10.8 (1,0,-3)
46.06 1.9704 38.1 (0,2,-2)
46.07 1.9704 38.0 (2,2,-2)
48.83 1.8652 1.2 (0,0,5)
51.03 1.7896 21.8 (1,0,4)
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Energy Properties

Formation Energy/atom
-1.56339
eV/atom
Energy/atom
-5.70075
eV/atom
Energy above Hull
0.0001
eV/atom
Uncorrected Energy
-27.9113
eV/atom
Volume/atom
18.10
ų
c/a Ratio
2.7570

Electronic Properties

Metallic
Non-metal
Band Gap
0.926
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
0.0000
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų

Elastic Properties

KVRH
59.352
GPa
GVRH
28.100
GPa
Young's Modulus E
72.810
GPa
Poisson Ratio ν
0.296
Pugh Ratio K/G
2.112
Vickers Hardness Est.
2.869
GPa
Ductility
Brittle
Anisotropy
2.270
Lame λ
40.619
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.500
Element Family
Metalloid-Nonmetal
Solute Fraction
0.500
Interstitial Fraction
0.000

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
2.2700
Homogeneous Poisson ν
0.2960
Debye Temperature
241.7
K
Sound Velocity
1,990.6
m/s
Homogeneity
0.2960

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-866311
Reference Citation

The crystal structure and related material properties of Bi3BrO4 were obtained from the Materials Project database (MP-ID: mp-866311, 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…

Style: Ball & Stick
Raw CIF Data
# generated using pymatgen
data_Bi3BrO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.94070813
_cell_length_b   5.57304723
_cell_length_c   10.86438616
_cell_angle_alpha   120.86156033
_cell_angle_beta   111.20697865
_cell_angle_gamma   45.00173105
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Bi3BrO4
_chemical_formula_sum   'Bi3 Br1 O4'
_cell_volume   144.83187076
_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  0.51907851  0.76476105  0.27437400  1.0
  Bi  Bi1  1  0.52339144  0.21388202  0.72563644  1.0
  Bi  Bi2  1  0.52129565  0.98928302  0.00001989  1.0
  Br  Br3  1  0.52046612  0.49002926  0.49999269  1.0
  O  O4  1  0.01985795  0.14854551  0.15855552  1.0
  O  O5  1  0.02256483  0.33009467  0.84145010  1.0
  O  O6  1  0.02254877  0.83014017  0.84143639  1.0
  O  O7  1  0.01988873  0.64854830  0.15853297  1.0
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