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Hg3(SeCl)2

Alexandria ALEX

Alex-ID: agm011689705 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Hg3(SeCl)2
Alex-ID
agm011689705
Elements
3
Sites
28
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
826.83
ų
Cell a
10.0962
Å
Cell b
10.0962
Å
Cell c
13.2348
Å
α angle
53.75
°
β angle
126.25
°
γ angle
124.54
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hg3(SeCl)2
Hg
12.00 · 42.9%
Se
8.00 · 28.6%
Cl
8.00 · 28.6%

Energy & Stability

Energy above hull
0.0045
eV/atom
Formation energy
-0.5699
eV/atom
Corrected total energy
-58.2450
eV
Raw total energy
-58.2450
eV

Electronic Structure

Indirect band gap
1.6339
eV
Direct band gap
1.6999
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_3399_spg12

Decomposition

Hg3(SeCl)2

Computed at

2024-12-23 06:46:48

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: agm011689705).

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 agm011689705
data_agm011689705
_cell_length_a     10.09621
_cell_length_b     10.09621
_cell_length_c     13.23480
_cell_angle_alpha  53.74543
_cell_angle_beta   126.25457
_cell_angle_gamma  124.54345
_cell_volume       826.83390
_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
  Hg1 Hg 0.21514 0.21514 0.50000 1.00000
  Hg2 Hg 0.78486 0.78486 0.50000 1.00000
  Hg3 Hg 0.34781 0.65219 0.24974 1.00000
  Hg4 Hg 0.65219 0.34781 0.75026 1.00000
  Hg5 Hg 0.00000 0.50000 0.50000 1.00000
  Hg6 Hg 0.50000 0.00000 0.50000 1.00000
  Hg7 Hg 0.62533 0.37467 0.20427 1.00000
  Hg8 Hg 0.37467 0.62533 0.79573 1.00000
  Hg9 Hg 0.19212 0.24447 0.19565 1.00000
  Hg10 Hg 0.24447 0.19212 0.80435 1.00000
  Hg11 Hg 0.80788 0.75553 0.80435 1.00000
  Hg12 Hg 0.75553 0.80788 0.19565 1.00000
  Se1 Se 0.37035 0.09162 0.24379 1.00000
  Se2 Se 0.09162 0.37035 0.75621 1.00000
  Se3 Se 0.62965 0.90838 0.75621 1.00000
  Se4 Se 0.90838 0.62965 0.24379 1.00000
  Se5 Se 0.08522 0.37461 0.24259 1.00000
  Se6 Se 0.37461 0.08522 0.75741 1.00000
  Se7 Se 0.91478 0.62539 0.75741 1.00000
  Se8 Se 0.62539 0.91478 0.24259 1.00000
  Cl1 Cl 0.59827 0.40173 0.96663 1.00000
  Cl2 Cl 0.40173 0.59827 0.03337 1.00000
  Cl3 Cl 0.38211 0.61789 0.50562 1.00000
  Cl4 Cl 0.61789 0.38211 0.49438 1.00000
  Cl5 Cl 0.87687 0.12313 0.00603 1.00000
  Cl6 Cl 0.12313 0.87687 0.99397 1.00000
  Cl7 Cl 0.88758 0.11242 0.52631 1.00000
  Cl8 Cl 0.11242 0.88758 0.47369 1.00000
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