LiAu4Se4(ClO3)4

Alexandria ALEX

Alex-ID: agm005288100 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula

LiAu4Se4(ClO3)4

Alex-ID

agm005288100

Elements

Sites

Space group

P-1 (#2)

Crystal system

triclinic

Volume

523.18

Å³

Cell a

4.7719

Cell b

10.0652

Cell c

11.0001

α angle

96.50

β angle

93.20

γ angle

93.04

Composition

Element Composition (atomic fraction)

Composition Info

Formula

LiAu4Se4(ClO3)4

1.00 · 4.0%

4.00 · 16.0%

12.00 · 48.0%

Energy & Stability

Energy above hull

0.0404

eV/atom

Formation energy

-0.9828

eV/atom

Corrected total energy

-118.0705

Raw total energy

-109.6431

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0000

DOS at Fermi level

4.7889

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

AB4C4D4E12_6_spg2

Decomposition

AuCl AuSeClO3 SeO2 Li2SeO4

Computed at

2023-05-10 09:06:36.000270

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: agm005288100).

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 | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm005288100
data_agm005288100
_cell_length_a     4.77190
_cell_length_b     10.06521
_cell_length_c     11.00008
_cell_angle_alpha  96.50448
_cell_angle_beta   93.20188
_cell_angle_gamma  93.03573
_cell_volume       523.17873
_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 0.50533 0.50088 0.99946 1.00000
  Au1 Au 0.97988 0.40332 0.17110 1.00000
  Au2 Au 0.00636 0.00127 0.99902 1.00000
  Au3 Au 0.03336 0.59927 0.82704 1.00000
  Au4 Au 0.00738 0.00121 0.49908 1.00000
  Se1 Se 0.27880 0.13137 0.26604 1.00000
  Se2 Se 0.88299 0.28078 0.88112 1.00000
  Se3 Se 0.12909 0.72180 0.11709 1.00000
  Se4 Se 0.73499 0.87112 0.73191 1.00000
  Cl1 Cl 0.69569 0.51186 0.67644 1.00000
  Cl2 Cl 0.31969 0.49090 0.32083 1.00000
  Cl3 Cl 0.74227 0.80136 0.44991 1.00000
  Cl4 Cl 0.27266 0.20102 0.54824 1.00000
  O1 O 0.34174 0.04151 0.12639 1.00000
  O2 O 0.30324 0.66751 0.98442 1.00000
  O3 O 0.97775 0.21344 0.22580 1.00000
  O4 O 0.88274 0.82321 0.06224 1.00000
  O5 O 0.87481 0.58835 0.11850 1.00000
  O6 O 0.12960 0.17939 0.93580 1.00000
  O7 O 0.70918 0.33492 0.01387 1.00000
  O8 O 0.03598 0.78913 0.77253 1.00000
  O9 O 0.09850 0.99509 0.32109 1.00000
  O10 O 0.13739 0.41425 0.87972 1.00000
  O11 O 0.67129 0.96095 0.87149 1.00000
  O12 O 0.91597 0.00732 0.67705 1.00000

Get direct link