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LiAu4Se4(ClO3)4

Alexandria ALEX

Alex-ID: agm005238455 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
LiAu4Se4(ClO3)4
Alex-ID
agm005238455
Elements
5
Sites
25
Space group
P1 (#1)
Crystal system
triclinic
Volume
512.02
ų
Cell a
4.5242
Å
Cell b
10.2267
Å
Cell c
11.1391
Å
α angle
86.08
°
β angle
87.25
°
γ angle
85.36
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiAu4Se4(ClO3)4
Li
1.00 · 4.0%
Au
4.00 · 16.0%
Se
4.00 · 16.0%
Cl
4.00 · 16.0%
O
12.00 · 48.0%

Energy & Stability

Energy above hull
0.0440
eV/atom
Formation energy
-0.9793
eV/atom
Corrected total energy
-117.9810
eV
Raw total energy
-109.5536
eV

Electronic Structure

Indirect band gap
0.0106
eV
Direct band gap
0.2511
eV
DOS at Fermi level
3.7109
Total magnetisation
0.8233
μB

Additional Information

Prototype ID

AB4C4D4E12_2_spg1

Decomposition

AuCl AuSeClO3 SeO2 Li2SeO4

Computed at

2023-05-10 07:10:40.052541

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: agm005238455).

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 agm005238455
data_agm005238455
_cell_length_a     4.52421
_cell_length_b     10.22670
_cell_length_c     11.13906
_cell_angle_alpha  86.08128
_cell_angle_beta   87.25291
_cell_angle_gamma  85.35696
_cell_volume       512.02073
_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
  Li1 Li 0.18879 0.62409 0.66881 1.00000
  Au1 Au 0.98528 0.41443 0.81804 1.00000
  Au2 Au 0.02005 0.00622 0.00911 1.00000
  Au3 Au 0.00846 0.59361 0.18112 1.00000
  Au4 Au 0.00485 0.99047 0.51087 1.00000
  Se1 Se 0.71805 0.12566 0.75481 1.00000
  Se2 Se 0.21056 0.29235 0.09122 1.00000
  Se3 Se 0.81924 0.73257 0.91198 1.00000
  Se4 Se 0.29459 0.86743 0.25856 1.00000
  Cl1 Cl 0.32527 0.52144 0.33052 1.00000
  Cl2 Cl 0.70064 0.50526 0.64962 1.00000
  Cl3 Cl 0.34100 0.80636 0.54352 1.00000
  Cl4 Cl 0.68326 0.17407 0.47870 1.00000
  O1 O 0.67249 0.04657 0.89826 1.00000
  O2 O 0.71322 0.65735 0.04941 1.00000
  O3 O 0.01964 0.21518 0.76894 1.00000
  O4 O 0.11156 0.82546 0.94374 1.00000
  O5 O 0.06876 0.61712 0.84314 1.00000
  O6 O 0.92798 0.18725 0.07341 1.00000
  O7 O 0.30671 0.34981 0.94675 1.00000
  O8 O 0.98420 0.78371 0.23009 1.00000
  O9 O 0.91161 0.98677 0.69069 1.00000
  O10 O 0.93315 0.40986 0.14009 1.00000
  O11 O 0.36012 0.95764 0.12308 1.00000
  O12 O 0.09329 0.99682 0.32957 1.00000
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