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Mn6ClO8

Alexandria ALEX

Alex-ID: agm072498014 · Space group: P1 (#1)

Basic Information

Formula
Mn6ClO8
Alex-ID
agm072498014
Elements
3
Sites
15
Space group
P1 (#1)
Crystal system
triclinic
Volume
193.79
ų
Cell a
5.1611
Å
Cell b
6.0779
Å
Cell c
6.3095
Å
α angle
94.14
°
β angle
98.74
°
γ angle
95.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn6ClO8
Mn
6.00 · 40.0%
Cl
1.00 · 6.7%
O
8.00 · 53.3%

Energy & Stability

Energy above hull
0.1175
eV/atom
Formation energy
-1.8618
eV/atom
Corrected total energy
-123.8645
eV
Raw total energy
-108.1611
eV

Electronic Structure

Indirect band gap
0.3666
eV
Direct band gap
0.5021
eV
DOS at Fermi level
0.3276
Total magnetisation
25.0000
μB

Additional Information

Prototype ID

AB6C8_104_spg148

Decomposition

Mn8Cl3O10 Mn2O3 Mn3O4

Computed at

2024-10-07 01:05:53.396977

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: agm072498014).

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 agm072498014
data_agm072498014
_cell_length_a     5.16114
_cell_length_b     6.07785
_cell_length_c     6.30945
_cell_angle_alpha  94.13994
_cell_angle_beta   98.74011
_cell_angle_gamma  95.94914
_cell_volume       193.78711
_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
  Mn1 Mn 0.07842 0.37582 0.49602 1.00000
  Mn2 Mn 0.45597 0.09761 0.12224 1.00000
  Mn3 Mn 0.55399 0.86729 0.55072 1.00000
  Mn4 Mn 0.40684 0.63537 0.99615 1.00000
  Mn5 Mn 0.01327 0.92179 0.33379 1.00000
  Mn6 Mn 0.91681 0.13184 0.90713 1.00000
  Cl1 Cl 0.71815 0.49760 0.72817 1.00000
  O1 O 0.33541 0.13350 0.40044 1.00000
  O2 O 0.13662 0.87203 0.06346 1.00000
  O3 O 0.66363 0.76173 0.28016 1.00000
  O4 O 0.90055 0.04965 0.59652 1.00000
  O5 O 0.24150 0.31895 0.94956 1.00000
  O6 O 0.84238 0.19269 0.20479 1.00000
  O7 O 0.56674 0.95086 0.86497 1.00000
  O8 O 0.20391 0.70173 0.47335 1.00000
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