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Mn2Cl

Alexandria ALEX

Alex-ID: agm005451690 · Space group: C2/m (#12)

Basic Information

Formula
Mn2Cl
Alex-ID
agm005451690
Elements
2
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
112.33
ų
Cell a
4.9195
Å
Cell b
4.9195
Å
Cell c
8.1100
Å
α angle
79.97
°
β angle
79.97
°
γ angle
35.60
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn2Cl
Mn
4.00 · 66.7%
Cl
2.00 · 33.3%

Energy & Stability

Energy above hull
0.5261
eV/atom
Formation energy
-0.2134
eV/atom
Corrected total energy
-40.4662
eV
Raw total energy
-40.4662
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0010
eV
DOS at Fermi level
2.7032
Total magnetisation
1.3135
μB

Additional Information

Prototype ID

AB2_200_spg12

Decomposition

MnCl2 Mn

Computed at

2023-03-22 18:02:07.935333

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: agm005451690).

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 agm005451690
data_agm005451690
_cell_length_a     4.91948
_cell_length_b     4.91948
_cell_length_c     8.11003
_cell_angle_alpha  79.97422
_cell_angle_beta   79.97422
_cell_angle_gamma  35.60076
_cell_volume       112.33128
_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 0.04861 0.04861 0.62551 1.00000
  Mn2 Mn 0.66811 0.66811 0.39305 1.00000
  Mn3 Mn 0.95139 0.95139 0.37449 1.00000
  Mn4 Mn 0.33189 0.33189 0.60695 1.00000
  Cl1 Cl 0.33907 0.33907 0.18583 1.00000
  Cl2 Cl 0.66093 0.66093 0.81417 1.00000
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