Navigation

HEAS Data Platform · Materials Science Database

Mn(HCl3)2

Alexandria ALEX

Alex-ID: agm005685630 · Space group: C2/c (#15)

Basic Information

Formula
Mn(HCl3)2
Alex-ID
agm005685630
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
590.06
ų
Cell a
10.3336
Å
Cell b
10.3336
Å
Cell c
5.9975
Å
α angle
73.75
°
β angle
73.75
°
γ angle
87.00
°

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
0.0524
eV/atom
Formation energy
-1.0503
eV/atom
Corrected total energy
-65.2502
eV
Raw total energy
-65.2502
eV

Electronic Structure

Indirect band gap
0.3119
eV
Direct band gap
0.3119
eV
DOS at Fermi level
1.9471
Total magnetisation
6.0000
μB

Additional Information

Prototype ID

AB2C6_1049_spg15

Decomposition

MnCl4 HCl

Computed at

2023-07-14 12:13:04.780601

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: agm005685630).

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 agm005685630
data_agm005685630
_cell_length_a     10.33361
_cell_length_b     10.33361
_cell_length_c     5.99753
_cell_angle_alpha  73.75089
_cell_angle_beta   73.75089
_cell_angle_gamma  87.00222
_cell_volume       590.05910
_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 0.78945 0.21055 0.25000 1.00000
  Mn2 Mn 0.21055 0.78945 0.75000 1.00000
  H1 H 0.31542 0.27183 0.57089 1.00000
  H2 H 0.72817 0.68458 0.92911 1.00000
  H3 H 0.68458 0.72817 0.42911 1.00000
  H4 H 0.27183 0.31542 0.07089 1.00000
  Cl1 Cl 0.21703 0.36685 0.24954 1.00000
  Cl2 Cl 0.63315 0.78297 0.25046 1.00000
  Cl3 Cl 0.78297 0.63315 0.75046 1.00000
  Cl4 Cl 0.36685 0.21703 0.74954 1.00000
  Cl5 Cl 0.20895 0.63007 0.59243 1.00000
  Cl6 Cl 0.36993 0.79105 0.90757 1.00000
  Cl7 Cl 0.79105 0.36993 0.40757 1.00000
  Cl8 Cl 0.63007 0.20895 0.09243 1.00000
  Cl9 Cl 0.20979 0.95217 0.44379 1.00000
  Cl10 Cl 0.04783 0.79021 0.05621 1.00000
  Cl11 Cl 0.79021 0.04783 0.55621 1.00000
  Cl12 Cl 0.95217 0.20979 0.94379 1.00000
Get direct link