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Cs7LiAu5O2

Alexandria ALEX

Alex-ID: agm005229026 · Space group: Imm2 (#44)

Alexandria Database API

Basic Information

Formula
Cs7LiAu5O2
Alex-ID
agm005229026
Elements
4
Sites
15
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
577.59
ų
Cell a
6.8079
Å
Cell b
10.6243
Å
Cell c
10.1771
Å
α angle
121.46
°
β angle
109.54
°
γ angle
90.00
°

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
0.1684
eV/atom
Formation energy
-0.6175
eV/atom
Corrected total energy
-43.4744
eV
Raw total energy
-42.0698
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.7332
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C5D7_10_spg44

Decomposition

Cs6Au4O Cs7Au5O2 CsAu Li2O

Computed at

2024-10-06 02:10:18

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: agm005229026).

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 agm005229026
data_agm005229026
_cell_length_a     6.80793
_cell_length_b     10.62434
_cell_length_c     10.17715
_cell_angle_alpha  121.46451
_cell_angle_beta   109.54040
_cell_angle_gamma  90.00000
_cell_volume       577.58928
_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 0.76705 0.62797 0.65163 1.00000
  Cs2 Cs 0.46341 0.81527 1.00000 1.00000
  Cs3 Cs 0.76705 0.02365 0.65163 1.00000
  Cs4 Cs 0.11543 0.37203 0.34837 1.00000
  Cs5 Cs 0.11543 0.97635 0.34837 1.00000
  Cs6 Cs 0.46341 0.18473 0.00000 1.00000
  Cs7 Cs 0.06435 0.50000 1.00000 1.00000
  Li1 Li 0.57816 0.50000 0.00000 1.00000
  Au1 Au 0.80400 0.65107 0.30215 1.00000
  Au2 Au 0.21957 0.78795 0.57590 1.00000
  Au3 Au 0.02155 0.00000 1.00000 1.00000
  Au4 Au 0.50185 0.34893 0.69785 1.00000
  Au5 Au 0.64367 0.21205 0.42410 1.00000
  O1 O 0.02919 0.80647 1.00000 1.00000
  O2 O 0.02919 0.19353 1.00000 1.00000
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