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MnHgCl3

Alexandria ALEX

Alex-ID: agm002445720 · Space group: Pm-3m (#221)

Basic Information

Formula
MnHgCl3
Alex-ID
agm002445720
Elements
3
Sites
5
Space group
Pm-3m (#221)
Crystal system
cubic
Volume
148.38
ų
Cell a
5.2941
Å
Cell b
5.2941
Å
Cell c
5.2941
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnHgCl3
Mn
1.00 · 20.0%
Hg
1.00 · 20.0%
Cl
3.00 · 60.0%

Energy & Stability

Energy above hull
0.8504
eV/atom
Formation energy
-0.3604
eV/atom
Corrected total energy
-15.0942
eV
Raw total energy
-15.0942
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.2100
eV
DOS at Fermi level
1.6478
Total magnetisation
5.9291
μB

Additional Information

Prototype ID

ABC3_0_spg221

Decomposition

HgCl MnCl2

Computed at

2014-12-26 21:16:33

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: agm002445720).

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 agm002445720
data_agm002445720
_cell_length_a     5.29414
_cell_length_b     5.29414
_cell_length_c     5.29414
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       148.38368
_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 0.50000 0.50000 0.50000 1.00000
  Hg1 Hg 0.00000 0.00000 0.00000 1.00000
  Cl1 Cl 0.00000 0.50000 0.00000 1.00000
  Cl2 Cl 0.00000 0.00000 0.50000 1.00000
  Cl3 Cl 0.50000 0.00000 0.00000 1.00000
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