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CsMnBr3O2

Alexandria ALEX

Alex-ID: agm005286143 · Space group: Pcca (#54)

Alexandria Database API

Basic Information

Formula
CsMnBr3O2
Alex-ID
agm005286143
Elements
4
Sites
28
Space group
Pcca (#54)
Crystal system
orthorhombic
Volume
912.49
ų
Cell a
7.3675
Å
Cell b
9.2689
Å
Cell c
13.3623
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsMnBr3O2
Cs
4.00 · 14.3%
Mn
4.00 · 14.3%
Br
12.00 · 42.9%
O
8.00 · 28.6%

Energy & Stability

Energy above hull
0.2671
eV/atom
Formation energy
-1.0526
eV/atom
Corrected total energy
-129.3159
eV
Raw total energy
-116.9742
eV

Electronic Structure

Indirect band gap
0.2135
eV
Direct band gap
0.2135
eV
DOS at Fermi level
2.7076
Total magnetisation
20.0711
μB

Additional Information

Prototype ID

ABC2D3_87_spg54

Decomposition

CsMn8O16 CsBr3 Br

Computed at

2023-05-12 00:30:36.328203

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: agm005286143).

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 agm005286143
data_agm005286143
_cell_length_a     7.36748
_cell_length_b     9.26888
_cell_length_c     13.36230
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       912.48917
_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 0.50000 0.25000 0.88287 1.00000
  Cs2 Cs 0.50000 0.75000 0.11713 1.00000
  Cs3 Cs 0.50000 0.75000 0.61713 1.00000
  Cs4 Cs 0.50000 0.25000 0.38287 1.00000
  Mn1 Mn 0.94983 0.00000 0.75000 1.00000
  Mn2 Mn 0.05017 0.00000 0.25000 1.00000
  Mn3 Mn 0.05017 0.50000 0.75000 1.00000
  Mn4 Mn 0.94983 0.50000 0.25000 1.00000
  Br1 Br 0.73243 0.11005 0.63297 1.00000
  Br2 Br 0.26757 0.88995 0.36703 1.00000
  Br3 Br 0.26757 0.38995 0.63297 1.00000
  Br4 Br 0.73243 0.88995 0.86703 1.00000
  Br5 Br 0.73243 0.61005 0.36703 1.00000
  Br6 Br 0.26757 0.11005 0.13297 1.00000
  Br7 Br 0.26757 0.61005 0.86703 1.00000
  Br8 Br 0.73243 0.38995 0.13297 1.00000
  Br9 Br 0.00000 0.25000 0.86353 1.00000
  Br10 Br 0.00000 0.75000 0.13647 1.00000
  Br11 Br 0.00000 0.75000 0.63647 1.00000
  Br12 Br 0.00000 0.25000 0.36353 1.00000
  O1 O 0.78374 0.47339 0.70447 1.00000
  O2 O 0.21626 0.52661 0.29553 1.00000
  O3 O 0.21626 0.02661 0.70447 1.00000
  O4 O 0.78374 0.52661 0.79553 1.00000
  O5 O 0.78374 0.97339 0.29553 1.00000
  O6 O 0.21626 0.47339 0.20447 1.00000
  O7 O 0.21626 0.97339 0.79553 1.00000
  O8 O 0.78374 0.02661 0.20447 1.00000
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