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As4Cl5

Alexandria ALEX

Alex-ID: agm005503598 · Space group: I4/mmm (#139)

Basic Information

Formula
As4Cl5
Alex-ID
agm005503598
Elements
2
Sites
9
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
192.66
ų
Cell a
7.6537
Å
Cell b
7.6537
Å
Cell c
7.6537
Å
α angle
92.94
°
β angle
92.94
°
γ angle
153.82
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
As4Cl5
As
4.00 · 44.4%
Cl
5.00 · 55.6%

Energy & Stability

Energy above hull
0.8368
eV/atom
Formation energy
-0.0268
eV/atom
Corrected total energy
-25.1090
eV
Raw total energy
-25.1090
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0006
eV
DOS at Fermi level
6.4595
Total magnetisation
1.7058
μB

Additional Information

Prototype ID

A4B5_12_spg139

Decomposition

AsCl3 As

Computed at

2023-03-19 12:31:01.205873

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: agm005503598).

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 agm005503598
data_agm005503598
_cell_length_a     7.65370
_cell_length_b     7.65370
_cell_length_c     7.65370
_cell_angle_alpha  92.93984
_cell_angle_beta   92.93984
_cell_angle_gamma  153.82164
_cell_volume       192.65706
_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 0.64177 0.00000 0.64177 1.00000
  As2 As 0.35823 0.00000 0.35823 1.00000
  As3 As 0.00000 0.35823 0.35823 1.00000
  As4 As 0.00000 0.64177 0.64177 1.00000
  Cl1 Cl 0.00000 0.00000 0.00000 1.00000
  Cl2 Cl 0.66340 0.33660 0.00000 1.00000
  Cl3 Cl 0.33660 0.66340 0.00000 1.00000
  Cl4 Cl 0.33660 0.33660 0.67321 1.00000
  Cl5 Cl 0.66340 0.66340 0.32679 1.00000
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