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Mn(HCl2)2

Alexandria ALEX

Alex-ID: agm005996237 · Space group: P-1 (#2)

Basic Information

Formula
Mn(HCl2)2
Alex-ID
agm005996237
Elements
3
Sites
7
Space group
P-1 (#2)
Crystal system
triclinic
Volume
166.89
ų
Cell a
3.7180
Å
Cell b
7.7234
Å
Cell c
6.3492
Å
α angle
98.24
°
β angle
71.50
°
γ angle
104.64
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn(HCl2)2
Mn
1.00 · 14.3%
H
2.00 · 28.6%
Cl
4.00 · 57.1%

Energy & Stability

Energy above hull
0.0259
eV/atom
Formation energy
-1.1103
eV/atom
Corrected total energy
-28.4369
eV
Raw total energy
-28.4369
eV

Electronic Structure

Indirect band gap
1.7455
eV
Direct band gap
1.7457
eV
DOS at Fermi level
0.0000
Total magnetisation
5.0000
μB

Additional Information

Prototype ID

AB2C4_2022_spg2

Decomposition

HCl MnCl2

Computed at

2023-07-11 10:15:05.527944

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: agm005996237).

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 agm005996237
data_agm005996237
_cell_length_a     3.71800
_cell_length_b     7.72342
_cell_length_c     6.34923
_cell_angle_alpha  98.23758
_cell_angle_beta   71.49978
_cell_angle_gamma  104.64205
_cell_volume       166.88970
_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 0.00000 0.00000 0.00000 1.00000
  H1 H 0.33589 0.22923 0.56963 1.00000
  H2 H 0.66411 0.77077 0.43037 1.00000
  Cl1 Cl 0.71692 0.69772 0.22356 1.00000
  Cl2 Cl 0.28308 0.30228 0.77644 1.00000
  Cl3 Cl 0.56062 0.86997 0.76186 1.00000
  Cl4 Cl 0.43938 0.13003 0.23814 1.00000
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