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AsCl3

Alexandria ALEX

Alex-ID: agm005543130 · Space group: Cmcm (#63)

Basic Information

Formula
AsCl3
Alex-ID
agm005543130
Elements
2
Sites
8
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
387.09
ų
Cell a
7.6834
Å
Cell b
7.3110
Å
Cell c
7.3110
Å
α angle
109.52
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AsCl3
As
2.00 · 25.0%
Cl
6.00 · 75.0%

Energy & Stability

Energy above hull
0.3675
eV/atom
Formation energy
-0.7984
eV/atom
Corrected total energy
-23.2094
eV
Raw total energy
-23.2094
eV

Electronic Structure

Indirect band gap
0.8213
eV
Direct band gap
0.9864
eV
DOS at Fermi level
-0.2415
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3_1937_spg63

Decomposition

AsCl3

Computed at

2023-05-28 16:50:45.692055

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: agm005543130).

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 agm005543130
data_agm005543130
_cell_length_a     7.68343
_cell_length_b     7.31098
_cell_length_c     7.31098
_cell_angle_alpha  109.51508
_cell_angle_beta   90.00004
_cell_angle_gamma  90.00022
_cell_volume       387.09030
_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 0.75000 0.72637 0.27363 1.00000
  As2 As 0.25000 0.27363 0.72637 1.00000
  Cl1 Cl 0.25000 0.09306 0.90694 1.00000
  Cl2 Cl 0.75000 0.90694 0.09306 1.00000
  Cl3 Cl 0.25000 0.57025 0.98333 1.00000
  Cl4 Cl 0.75000 0.42975 0.01667 1.00000
  Cl5 Cl 0.25000 0.01667 0.42975 1.00000
  Cl6 Cl 0.75000 0.98333 0.57025 1.00000
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