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H6Se2Cl

Alexandria ALEX

Alex-ID: agm005687785 · Space group: Cc (#9)

Basic Information

Formula
H6Se2Cl
Alex-ID
agm005687785
Elements
3
Sites
18
Space group
Cc (#9)
Crystal system
monoclinic
Volume
321.62
ų
Cell a
7.1901
Å
Cell b
7.8881
Å
Cell c
7.6063
Å
α angle
105.79
°
β angle
101.67
°
γ angle
121.43
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
H6Se2Cl
H
12.00 · 66.7%
Se
4.00 · 22.2%
Cl
2.00 · 11.1%

Energy & Stability

Energy above hull
0.2045
eV/atom
Formation energy
-0.0643
eV/atom
Corrected total energy
-56.5041
eV
Raw total energy
-56.5041
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.0087
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_2515_spg9

Decomposition

H3Cl H2Se HCl

Computed at

2023-07-07 09:27:41.311774

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: agm005687785).

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 agm005687785
data_agm005687785
_cell_length_a     7.19009
_cell_length_b     7.88806
_cell_length_c     7.60629
_cell_angle_alpha  105.78865
_cell_angle_beta   101.67073
_cell_angle_gamma  121.42579
_cell_volume       321.61552
_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
  H1 H 0.77593 0.71952 0.60511 1.00000
  H2 H 0.18773 0.20664 0.39540 1.00000
  H3 H 0.04233 0.56124 0.10460 1.00000
  H4 H 0.42082 0.86441 0.89489 1.00000
  H5 H 0.89928 0.61737 0.37161 1.00000
  H6 H 0.30323 0.55145 0.63984 1.00000
  H7 H 0.91339 0.66161 0.86016 1.00000
  H8 H 0.77767 0.99576 0.12839 1.00000
  H9 H 0.64711 0.33398 0.53083 1.00000
  H10 H 0.92379 0.18032 0.50068 1.00000
  H11 H 0.67311 0.42964 0.99932 1.00000
  H12 H 0.36628 0.55315 0.96917 1.00000
  Se1 Se 0.92752 0.64469 0.62127 1.00000
  Se2 Se 0.03496 0.28263 0.37741 1.00000
  Se3 Se 0.90755 0.65522 0.12259 1.00000
  Se4 Se 0.55625 0.77342 0.87873 1.00000
  Cl1 Cl 0.45263 0.11557 0.48741 1.00000
  Cl2 Cl 0.21522 0.37816 0.01259 1.00000
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