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CsMnIn2Br5

Alexandria ALEX

Alex-ID: agm005175844 · Space group: I4/mcm (#140)

Basic Information

Formula
CsMnIn2Br5
Alex-ID
agm005175844
Elements
4
Sites
18
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
642.88
ų
Cell a
9.0730
Å
Cell b
9.0730
Å
Cell c
10.1070
Å
α angle
116.67
°
β angle
116.67
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsMnIn2Br5
Cs
2.00 · 11.1%
Mn
2.00 · 11.1%
In
4.00 · 22.2%
Br
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0086
eV/atom
Formation energy
-0.9607
eV/atom
Corrected total energy
-65.1525
eV
Raw total energy
-65.1525
eV

Electronic Structure

Indirect band gap
1.9658
eV
Direct band gap
1.9673
eV
DOS at Fermi level
0.0000
Total magnetisation
9.9660
μB

Additional Information

Prototype ID

ABC2D5_41_spg140

Decomposition

CsMnInBr4 InBr

Computed at

2023-01-16 07:36:14.831236

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: agm005175844).

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 agm005175844
data_agm005175844
_cell_length_a     9.07297
_cell_length_b     9.07297
_cell_length_c     10.10696
_cell_angle_alpha  116.66977
_cell_angle_beta   116.66977
_cell_angle_gamma  90.00000
_cell_volume       642.88479
_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 0.25000 0.25000 0.50000 1.00000
  Cs2 Cs 0.75000 0.75000 0.50000 1.00000
  Mn1 Mn 0.25000 0.75000 0.50000 1.00000
  Mn2 Mn 0.75000 0.25000 0.50000 1.00000
  In1 In 0.16719 0.33281 0.00000 1.00000
  In2 In 0.66719 0.16719 1.00000 1.00000
  In3 In 0.33281 0.83281 0.00000 1.00000
  In4 In 0.83281 0.66719 0.00000 1.00000
  Br1 Br 0.99845 0.49845 0.29656 1.00000
  Br2 Br 0.70190 0.20190 0.70344 1.00000
  Br3 Br 0.00155 0.50155 0.70344 1.00000
  Br4 Br 0.20190 0.00155 0.70344 1.00000
  Br5 Br 0.50155 0.70190 0.70344 1.00000
  Br6 Br 0.79810 0.99845 0.29656 1.00000
  Br7 Br 0.49845 0.29810 0.29656 1.00000
  Br8 Br 0.29810 0.79810 0.29656 1.00000
  Br9 Br 0.50000 0.50000 0.00000 1.00000
  Br10 Br 0.00000 0.00000 0.00000 1.00000
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