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CsMg(BrO2)3

Alexandria ALEX

Alex-ID: agm005276080 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula
CsMg(BrO2)3
Alex-ID
agm005276080
Elements
4
Sites
22
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
487.35
ų
Cell a
7.3589
Å
Cell b
7.3589
Å
Cell c
10.8014
Å
α angle
78.19
°
β angle
78.19
°
γ angle
59.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsMg(BrO2)3
Cs
2.00 · 9.1%
Mg
2.00 · 9.1%
Br
6.00 · 27.3%
O
12.00 · 54.5%

Energy & Stability

Energy above hull
0.2762
eV/atom
Formation energy
-0.8997
eV/atom
Corrected total energy
-94.2305
eV
Raw total energy
-85.8030
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0372
eV
DOS at Fermi level
10.0114
Total magnetisation
4.1415
μB

Additional Information

Prototype ID

ABC3D6_111_spg15

Decomposition

CsO12 CsBr3 MgO Br

Computed at

2023-05-09 08:33:45.398455

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005276080).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX 
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data 
# CIF generated by HEAS from Alexandria entry agm005276080
data_agm005276080
_cell_length_a     7.35889
_cell_length_b     7.35889
_cell_length_c     10.80137
_cell_angle_alpha  78.19212
_cell_angle_beta   78.19212
_cell_angle_gamma  59.00393
_cell_volume       487.34707
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Cs1 Cs 0.95580 0.04420 0.25000 1.00000
  Cs2 Cs 0.04420 0.95580 0.75000 1.00000
  Mg1 Mg 0.50000 0.00000 0.00000 1.00000
  Mg2 Mg 0.00000 0.50000 0.50000 1.00000
  Br1 Br 0.00000 0.50000 0.00000 1.00000
  Br2 Br 0.50000 0.00000 0.50000 1.00000
  Br3 Br 0.23467 0.42161 0.24809 1.00000
  Br4 Br 0.57839 0.76533 0.25191 1.00000
  Br5 Br 0.76533 0.57839 0.75191 1.00000
  Br6 Br 0.42161 0.23467 0.74809 1.00000
  O1 O 0.24348 0.26171 0.08806 1.00000
  O2 O 0.73829 0.75652 0.41194 1.00000
  O3 O 0.75652 0.73829 0.91194 1.00000
  O4 O 0.26171 0.24348 0.58806 1.00000
  O5 O 0.66510 0.93674 0.16097 1.00000
  O6 O 0.06326 0.33490 0.33903 1.00000
  O7 O 0.33490 0.06326 0.83903 1.00000
  O8 O 0.93674 0.66510 0.66097 1.00000
  O9 O 0.78193 0.43085 0.63341 1.00000
  O10 O 0.56915 0.21807 0.86659 1.00000
  O11 O 0.21807 0.56915 0.36659 1.00000
  O12 O 0.43085 0.78193 0.13341 1.00000
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