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CsCaMnCl6

Alexandria ALEX

Alex-ID: agm005100314 · Space group: C2 (#5)

Basic Information

Formula
CsCaMnCl6
Alex-ID
agm005100314
Elements
4
Sites
9
Space group
C2 (#5)
Crystal system
monoclinic
Volume
309.68
ų
Cell a
6.6962
Å
Cell b
6.6854
Å
Cell c
7.7253
Å
α angle
88.64
°
β angle
91.17
°
γ angle
63.67
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsCaMnCl6
Cs
1.00 · 11.1%
Ca
1.00 · 11.1%
Mn
1.00 · 11.1%
Cl
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0227
eV/atom
Formation energy
-2.0811
eV/atom
Corrected total energy
-38.2810
eV
Raw total energy
-38.2810
eV

Electronic Structure

Indirect band gap
0.5477
eV
Direct band gap
0.5754
eV
DOS at Fermi level
-0.0766
Total magnetisation
4.0000
μB

Additional Information

Prototype ID

ABCD6_14_spg149

Decomposition

Cs2MnCl6 CaCl2 MnCl2

Computed at

2022-08-12 08:25:43.547944

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: agm005100314).

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 agm005100314
data_agm005100314
_cell_length_a     6.69619
_cell_length_b     6.68537
_cell_length_c     7.72525
_cell_angle_alpha  88.64445
_cell_angle_beta   91.16558
_cell_angle_gamma  63.66712
_cell_volume       309.67570
_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 0.00563 0.00591 0.99948 1.00000
  Ca1 Ca 0.68133 0.68044 0.49990 1.00000
  Mn1 Mn 0.33319 0.33328 0.49992 1.00000
  Cl1 Cl 0.03525 0.35223 0.33002 1.00000
  Cl2 Cl 0.35182 0.03378 0.66896 1.00000
  Cl3 Cl 0.60720 0.34959 0.67636 1.00000
  Cl4 Cl 0.02879 0.60535 0.71121 1.00000
  Cl5 Cl 0.34909 0.60936 0.32433 1.00000
  Cl6 Cl 0.60744 0.03010 0.28972 1.00000
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