Mn(HgCl3)3

Alexandria ALEX

Alex-ID: agm006012385 · Space group: Cc (#9)

Alexandria Database API

Basic Information

Formula

Mn(HgCl3)3

Alex-ID

agm006012385

Elements

Sites

Space group

Cc (#9)

Crystal system

monoclinic

Volume

892.12

Å³

Cell a

8.9655

Cell b

10.6610

Cell c

11.2284

α angle

82.17

β angle

66.47

γ angle

65.14

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Mn(HgCl3)3

2.00 · 7.7%

6.00 · 23.1%

18.00 · 69.2%

Energy & Stability

Energy above hull

0.0459

eV/atom

Formation energy

-1.0678

eV/atom

Corrected total energy

-70.8363

Raw total energy

-70.8363

Electronic Structure

Indirect band gap

1.4580

Direct band gap

1.4672

DOS at Fermi level

-0.0005

Total magnetisation

7.9481

μB

Additional Information

Prototype ID

AB3C9_194_spg9

Decomposition

MnCl3 HgCl2

Computed at

2023-08-09 10:17:04.746130

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: agm006012385).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm006012385
data_agm006012385
_cell_length_a     8.96549
_cell_length_b     10.66098
_cell_length_c     11.22844
_cell_angle_alpha  82.17491
_cell_angle_beta   66.46988
_cell_angle_gamma  65.13501
_cell_volume       892.12276
_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 0.05155 0.52425 0.95641 1.00000
  Mn2 Mn 0.46778 0.02425 0.45641 1.00000
  Hg1 Hg 0.74243 0.61801 0.77322 1.00000
  Hg2 Hg 0.86634 0.11801 0.27322 1.00000
  Hg3 Hg 0.07495 0.88357 0.87015 1.00000
  Hg4 Hg 0.17133 0.38357 0.37015 1.00000
  Hg5 Hg 0.67516 0.21071 0.74530 1.00000
  Hg6 Hg 0.36883 0.71071 0.24530 1.00000
  Cl1 Cl 0.38951 0.16900 0.26789 1.00000
  Cl2 Cl 0.17360 0.66900 0.76789 1.00000
  Cl3 Cl 0.28018 0.32051 0.92440 1.00000
  Cl4 Cl 0.47492 0.82051 0.42440 1.00000
  Cl5 Cl 0.19035 0.09942 0.59906 1.00000
  Cl6 Cl 0.11117 0.59942 0.09906 1.00000
  Cl7 Cl 0.76671 0.68196 0.02673 1.00000
  Cl8 Cl 0.52460 0.18196 0.52673 1.00000
  Cl9 Cl 0.77412 0.93077 0.30635 1.00000
  Cl10 Cl 0.98876 0.43077 0.80635 1.00000
  Cl11 Cl 0.50343 0.81193 0.75623 1.00000
  Cl12 Cl 0.92841 0.31193 0.25623 1.00000
  Cl13 Cl 0.45799 0.49225 0.32693 1.00000
  Cl14 Cl 0.72283 0.99225 0.82693 1.00000
  Cl15 Cl 0.66667 0.42003 0.65306 1.00000
  Cl16 Cl 0.26024 0.92003 0.15306 1.00000
  Cl17 Cl 0.97647 0.09509 0.97212 1.00000
  Cl18 Cl 0.95632 0.59509 0.47212 1.00000

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