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Mn(HCl3)2

Alexandria ALEX

Alex-ID: agm003500295 · Space group: C2/c (#15)

Basic Information

Formula
Mn(HCl3)2
Alex-ID
agm003500295
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
515.61
ų
Cell a
5.8386
Å
Cell b
9.4636
Å
Cell c
9.4636
Å
α angle
81.16
°
β angle
87.19
°
γ angle
87.19
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn(HCl3)2
Mn
2.00 · 11.1%
H
4.00 · 22.2%
Cl
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0034
eV/atom
Formation energy
-1.0993
eV/atom
Corrected total energy
-66.1320
eV
Raw total energy
-66.1320
eV

Electronic Structure

Indirect band gap
1.2077
eV
Direct band gap
1.2111
eV
DOS at Fermi level
-0.0113
Total magnetisation
6.0035
μB

Additional Information

Prototype ID

AB2C6_1192_spg15

Decomposition

MnCl4 HCl

Computed at

2023-03-28 15:22:54.543475

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: agm003500295).

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 agm003500295
data_agm003500295
_cell_length_a     5.83858
_cell_length_b     9.46361
_cell_length_c     9.46361
_cell_angle_alpha  81.15960
_cell_angle_beta   87.18880
_cell_angle_gamma  87.18880
_cell_volume       515.61253
_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 0.25000 0.08105 0.91895 1.00000
  Mn2 Mn 0.75000 0.91895 0.08105 1.00000
  H1 H 0.20748 0.65528 0.60867 1.00000
  H2 H 0.29252 0.39133 0.34472 1.00000
  H3 H 0.79252 0.34472 0.39133 1.00000
  H4 H 0.70748 0.60867 0.65528 1.00000
  Cl1 Cl 0.38449 0.72150 0.54555 1.00000
  Cl2 Cl 0.11551 0.45445 0.27850 1.00000
  Cl3 Cl 0.61551 0.27850 0.45445 1.00000
  Cl4 Cl 0.88449 0.54555 0.72150 1.00000
  Cl5 Cl 0.87241 0.89444 0.29578 1.00000
  Cl6 Cl 0.62759 0.70422 0.10556 1.00000
  Cl7 Cl 0.12759 0.10556 0.70422 1.00000
  Cl8 Cl 0.37241 0.29578 0.89444 1.00000
  Cl9 Cl 0.08730 0.84867 0.97254 1.00000
  Cl10 Cl 0.41270 0.02746 0.15133 1.00000
  Cl11 Cl 0.91270 0.15133 0.02746 1.00000
  Cl12 Cl 0.58730 0.97254 0.84867 1.00000
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