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Mn2Cl3

Alexandria ALEX

Alex-ID: agm010188674 · Space group: C2/m (#12)

Basic Information

Formula
Mn2Cl3
Alex-ID
agm010188674
Elements
2
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
262.86
ų
Cell a
7.0289
Å
Cell b
7.0289
Å
Cell c
10.9316
Å
α angle
81.11
°
β angle
81.11
°
γ angle
29.54
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn2Cl3
Mn
4.00 · 40.0%
Cl
6.00 · 60.0%

Energy & Stability

Energy above hull
0.2821
eV/atom
Formation energy
-1.0489
eV/atom
Corrected total energy
-54.6899
eV
Raw total energy
-54.6899
eV

Electronic Structure

Indirect band gap
0.1320
eV
Direct band gap
0.1463
eV
DOS at Fermi level
4.4207
Total magnetisation
18.0158
μB

Additional Information

Prototype ID

A2B3_117_spg12

Decomposition

MnCl2 Mn

Computed at

2024-03-03 11:45:07.459909

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: agm010188674).

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 agm010188674
data_agm010188674
_cell_length_a     7.02892
_cell_length_b     7.02892
_cell_length_c     10.93160
_cell_angle_alpha  81.10979
_cell_angle_beta   81.10979
_cell_angle_gamma  29.54097
_cell_volume       262.86322
_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 0.93439 0.93439 0.28753 1.00000
  Mn2 Mn 0.06561 0.06561 0.71247 1.00000
  Mn3 Mn 0.68809 0.68809 0.07362 1.00000
  Mn4 Mn 0.31191 0.31191 0.92638 1.00000
  Cl1 Cl 0.11029 0.11029 0.22386 1.00000
  Cl2 Cl 0.88971 0.88971 0.77614 1.00000
  Cl3 Cl 0.13416 0.13416 0.90175 1.00000
  Cl4 Cl 0.86584 0.86584 0.09825 1.00000
  Cl5 Cl 0.62488 0.62488 0.58267 1.00000
  Cl6 Cl 0.37512 0.37512 0.41733 1.00000
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