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AsCl5

Alexandria ALEX

Alex-ID: agm005473974 · Space group: P4/mmm (#123)

Basic Information

Formula
AsCl5
Alex-ID
agm005473974
Elements
2
Sites
6
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
130.90
ų
Cell a
3.3734
Å
Cell b
3.3734
Å
Cell c
11.5029
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AsCl5
As
1.00 · 16.7%
Cl
5.00 · 83.3%

Energy & Stability

Energy above hull
0.9386
eV/atom
Formation energy
-0.0102
eV/atom
Corrected total energy
-10.9802
eV
Raw total energy
-10.9802
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0070
eV
DOS at Fermi level
4.0691
Total magnetisation
2.2697
μB

Additional Information

Prototype ID

AB5_6_spg123

Decomposition

AsCl4 AsCl11

Computed at

2023-03-19 08:36:24.962097

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: agm005473974).

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 agm005473974
data_agm005473974
_cell_length_a     3.37341
_cell_length_b     3.37341
_cell_length_c     11.50289
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       130.90181
_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
  As1 As 0.50000 0.50000 0.00000 1.00000
  Cl1 Cl 0.00000 0.00000 0.86820 1.00000
  Cl2 Cl 0.00000 0.00000 0.13180 1.00000
  Cl3 Cl 0.50000 0.50000 0.66556 1.00000
  Cl4 Cl 0.50000 0.50000 0.33444 1.00000
  Cl5 Cl 0.00000 0.00000 0.50000 1.00000
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