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Cs7LiAu5O2

Alexandria ALEX

Alex-ID: agm005223716 · Space group: Cm (#8)

Alexandria Database API

Basic Information

Formula
Cs7LiAu5O2
Alex-ID
agm005223716
Elements
4
Sites
15
Space group
Cm (#8)
Crystal system
monoclinic
Volume
555.67
ų
Cell a
10.5070
Å
Cell b
10.5070
Å
Cell c
6.2128
Å
α angle
77.53
°
β angle
77.53
°
γ angle
56.69
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs7LiAu5O2
Cs
7.00 · 46.7%
Li
1.00 · 6.7%
Au
5.00 · 33.3%
O
2.00 · 13.3%

Energy & Stability

Energy above hull
0.1527
eV/atom
Formation energy
-0.6331
eV/atom
Corrected total energy
-43.7091
eV
Raw total energy
-42.3045
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.8854
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

AB2C5D7_5_spg8

Decomposition

Cs6Au4O Cs7Au5O2 CsAu Li2O

Computed at

2023-05-06 22:52:04.672533

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: agm005223716).

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 agm005223716
data_agm005223716
_cell_length_a     10.50697
_cell_length_b     10.50697
_cell_length_c     6.21283
_cell_angle_alpha  77.53294
_cell_angle_beta   77.53294
_cell_angle_gamma  56.68713
_cell_volume       555.66505
_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
  Cs1 Cs 0.58969 0.08084 0.19063 1.00000
  Cs2 Cs 0.78914 0.24755 0.46113 1.00000
  Cs3 Cs 0.08084 0.58969 0.19063 1.00000
  Cs4 Cs 0.37972 0.96381 0.83581 1.00000
  Cs5 Cs 0.96381 0.37972 0.83581 1.00000
  Cs6 Cs 0.24755 0.78914 0.46113 1.00000
  Cs7 Cs 0.50950 0.50950 0.95975 1.00000
  Li1 Li 0.89440 0.89440 0.79450 1.00000
  Au1 Au 0.66529 0.66529 0.41685 1.00000
  Au2 Au 0.78411 0.78411 0.63924 1.00000
  Au3 Au 0.99822 0.99822 0.97679 1.00000
  Au4 Au 0.36504 0.36504 0.61564 1.00000
  Au5 Au 0.18438 0.18438 0.32926 1.00000
  O1 O 0.79465 0.20364 0.97454 1.00000
  O2 O 0.20364 0.79465 0.97454 1.00000
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