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Au(SeCl)2

Alexandria ALEX

Alex-ID: agm005963512 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
Au(SeCl)2
Alex-ID
agm005963512
Elements
3
Sites
5
Space group
P-1 (#2)
Crystal system
triclinic
Volume
156.96
ų
Cell a
6.0532
Å
Cell b
4.4346
Å
Cell c
6.6348
Å
α angle
91.20
°
β angle
73.25
°
γ angle
112.33
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Au(SeCl)2
Au
1.00 · 20.0%
Se
2.00 · 40.0%
Cl
2.00 · 40.0%

Energy & Stability

Energy above hull
0.0186
eV/atom
Formation energy
-0.4295
eV/atom
Corrected total energy
-14.9139
eV
Raw total energy
-14.9139
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
0.9331
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_2580_spg2

Decomposition

AuSeCl AuSe2Cl SeCl4

Computed at

2023-08-03 14:06:54.718176

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: agm005963512).

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 agm005963512
data_agm005963512
_cell_length_a     6.05321
_cell_length_b     4.43459
_cell_length_c     6.63483
_cell_angle_alpha  91.19589
_cell_angle_beta   73.25176
_cell_angle_gamma  112.33417
_cell_volume       156.96103
_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
  Au1 Au 0.20000 0.99999 0.99998 1.00000
  Se1 Se 0.80089 0.75074 0.89945 1.00000
  Se2 Se 0.59905 0.24925 0.10058 1.00000
  Cl1 Cl 0.07904 0.62847 0.29170 1.00000
  Cl2 Cl 0.32095 0.37147 0.70829 1.00000
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