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As4Au8Cl

Alexandria ALEX

Alex-ID: agm097697946 · Space group: P1 (#1)

Basic Information

Formula
As4Au8Cl
Alex-ID
agm097697946
Elements
3
Sites
13
Space group
P1 (#1)
Crystal system
triclinic
Volume
301.99
ų
Cell a
4.6033
Å
Cell b
9.0417
Å
Cell c
7.7432
Å
α angle
102.62
°
β angle
106.20
°
γ angle
87.19
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
As4Au8Cl
As
4.00 · 30.8%
Au
8.00 · 61.5%
Cl
1.00 · 7.7%

Energy & Stability

Energy above hull
0.1677
eV/atom
Formation energy
0.0332
eV/atom
Corrected total energy
-45.6393
eV
Raw total energy
-45.6393
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.8376
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_1564_spg1

Decomposition

As2Au Au AsCl3

Computed at

2025-06-21 02:26:11

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: agm097697946).

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 agm097697946
data_agm097697946
_cell_length_a     4.60328
_cell_length_b     9.04168
_cell_length_c     7.74316
_cell_angle_alpha  102.61723
_cell_angle_beta   106.19532
_cell_angle_gamma  87.18693
_cell_volume       301.99402
_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 0.96218 0.09311 0.05605 1.00000
  As2 As 0.94577 0.99109 0.48856 1.00000
  As3 As 0.26122 0.54575 0.11127 1.00000
  As4 As 0.97821 0.53181 0.34780 1.00000
  Au1 Au 0.90067 0.27151 0.43280 1.00000
  Au2 Au 0.12490 0.15790 0.79989 1.00000
  Au3 Au 0.61119 0.75638 0.33343 1.00000
  Au4 Au 0.04912 0.50478 0.76916 1.00000
  Au5 Au 0.58581 0.31094 0.08063 1.00000
  Au6 Au 0.53395 0.31130 0.69027 1.00000
  Au7 Au 0.38113 0.05277 0.35441 1.00000
  Au8 Au 0.47306 0.60038 0.59899 1.00000
  Cl1 Cl 0.69278 0.87226 0.93674 1.00000
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