Cs3MnH8(Br3O2)2

Alexandria ALEX

Alex-ID: agm006309552 · Space group: Immm (#71)

Alexandria Database API

Basic Information

Formula

Cs3MnH8(Br3O2)2

Alex-ID

agm006309552

Elements

Sites

Space group

Immm (#71)

Crystal system

orthorhombic

Volume

540.16

Å³

Cell a

11.0283

Cell b

11.0283

Cell c

11.0283

α angle

145.42

β angle

134.29

γ angle

58.56

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Cs3MnH8(Br3O2)2

3.00 · 13.6%

1.00 · 4.5%

8.00 · 36.4%

6.00 · 27.3%

4.00 · 18.2%

Energy & Stability

Energy above hull

0.0373

eV/atom

Formation energy

-1.3525

eV/atom

Corrected total energy

-97.2820

Raw total energy

-92.7920

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0237

DOS at Fermi level

7.3894

Total magnetisation

3.8472

μB

Additional Information

Prototype ID

AB3C4D6E8_0_spg71

Decomposition

CsMnH4Br3O2 Cs2MnBr6 CsBr H2O

Computed at

2024-02-22 02:37:24

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: agm006309552).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm006309552
data_agm006309552
_cell_length_a     11.02826
_cell_length_b     11.02826
_cell_length_c     11.02826
_cell_angle_alpha  145.42227
_cell_angle_beta   134.29147
_cell_angle_gamma  58.55595
_cell_volume       540.16408
_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 0.50000 0.00000 1.00000
  Cs2 Cs 0.30797 0.80797 0.50000 1.00000
  Cs3 Cs 0.69203 0.19203 0.50000 1.00000
  Mn1 Mn 0.00000 0.00000 0.00000 1.00000
  H1 H 0.19254 0.39532 0.38850 1.00000
  H2 H 0.80746 0.19596 0.20278 1.00000
  H3 H 0.99318 0.60468 0.79722 1.00000
  H4 H 0.00682 0.80404 0.61150 1.00000
  H5 H 0.00682 0.39532 0.20278 1.00000
  H6 H 0.99318 0.19596 0.38850 1.00000
  H7 H 0.80746 0.60468 0.61150 1.00000
  H8 H 0.19254 0.80404 0.79722 1.00000
  Br1 Br 0.10777 0.34221 0.76556 1.00000
  Br2 Br 0.89223 0.65779 0.23444 1.00000
  Br3 Br 0.42335 0.65779 0.76556 1.00000
  Br4 Br 0.57665 0.34221 0.23444 1.00000
  Br5 Br 0.29602 0.00000 0.29602 1.00000
  Br6 Br 0.70398 0.00000 0.70398 1.00000
  O1 O 0.07981 0.30610 0.22629 1.00000
  O2 O 0.92019 0.14648 0.22629 1.00000
  O3 O 0.92019 0.69390 0.77371 1.00000
  O4 O 0.07981 0.85352 0.77371 1.00000

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