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H4SeCl3

Alexandria ALEX

Alex-ID: agm003556594 · Space group: Imm2 (#44)

Basic Information

Formula
H4SeCl3
Alex-ID
agm003556594
Elements
3
Sites
8
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
185.03
ų
Cell a
7.0882
Å
Cell b
7.0882
Å
Cell c
7.0882
Å
α angle
70.75
°
β angle
124.12
°
γ angle
140.25
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
H4SeCl3
H
4.00 · 50.0%
Se
1.00 · 12.5%
Cl
3.00 · 37.5%

Energy & Stability

Energy above hull
0.1969
eV/atom
Formation energy
-0.4794
eV/atom
Corrected total energy
-24.0465
eV
Raw total energy
-24.0465
eV

Electronic Structure

Indirect band gap
0.6187
eV
Direct band gap
0.7947
eV
DOS at Fermi level
-0.2112
Total magnetisation
1.0703
μB

Additional Information

Prototype ID

AB3C4_499_spg44

Decomposition

H2Se Se HCl

Computed at

2023-03-28 17:35:40.771188

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: agm003556594).

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 agm003556594
data_agm003556594
_cell_length_a     7.08818
_cell_length_b     7.08818
_cell_length_c     7.08818
_cell_angle_alpha  70.74753
_cell_angle_beta   124.11855
_cell_angle_gamma  140.24842
_cell_volume       185.03362
_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 0.43996 0.70362 0.14358 1.00000
  H2 H 0.43996 0.29638 0.73634 1.00000
  H3 H 0.41226 0.26048 0.15177 1.00000
  H4 H 0.89129 0.73952 0.15177 1.00000
  Se1 Se 0.82283 0.50000 0.32283 1.00000
  Cl1 Cl 0.59323 0.22776 0.82099 1.00000
  Cl2 Cl 0.95824 0.00000 0.95824 1.00000
  Cl3 Cl 0.59323 0.77224 0.36547 1.00000
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