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As3Cl

Alexandria ALEX

Alex-ID: agm005494380 · Space group: Pmmn (#59)

Basic Information

Formula
As3Cl
Alex-ID
agm005494380
Elements
2
Sites
8
Space group
Pmmn (#59)
Crystal system
orthorhombic
Volume
184.45
ų
Cell a
4.8109
Å
Cell b
5.8150
Å
Cell c
6.5933
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
As3Cl
As
6.00 · 75.0%
Cl
2.00 · 25.0%

Energy & Stability

Energy above hull
0.3521
eV/atom
Formation energy
-0.0365
eV/atom
Corrected total energy
-30.6972
eV
Raw total energy
-30.6972
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0297
eV
DOS at Fermi level
2.3973
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3_1040_spg59

Decomposition

AsCl3 As

Computed at

2023-03-18 17:47:40.648077

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: agm005494380).

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 agm005494380
data_agm005494380
_cell_length_a     4.81093
_cell_length_b     5.81499
_cell_length_c     6.59325
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       184.44978
_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 0.00000 0.19729 1.00000
  As2 As 0.00000 0.50000 0.80271 1.00000
  As3 As 0.00000 0.71958 0.13847 1.00000
  As4 As 0.00000 0.28042 0.13847 1.00000
  As5 As 0.50000 0.21958 0.86153 1.00000
  As6 As 0.50000 0.78042 0.86153 1.00000
  Cl1 Cl 0.00000 0.00000 0.58350 1.00000
  Cl2 Cl 0.50000 0.50000 0.41650 1.00000
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