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Cs2LiAu4

Alexandria ALEX

Alex-ID: agm096205552 · Space group: Pmmm (#47)

Basic Information

Formula
Cs2LiAu4
Alex-ID
agm096205552
Elements
3
Sites
7
Space group
Pmmm (#47)
Crystal system
orthorhombic
Volume
228.79
ų
Cell a
4.7840
Å
Cell b
5.8240
Å
Cell c
8.2115
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2LiAu4
Cs
2.00 · 28.6%
Li
1.00 · 14.3%
Au
4.00 · 57.1%

Energy & Stability

Energy above hull
0.0880
eV/atom
Formation energy
-0.2829
eV/atom
Corrected total energy
-18.7164
eV
Raw total energy
-18.7164
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.6467
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_111_spg111

Decomposition

Cs3Au7 LiAu CsAu

Computed at

2025-04-10 21:24:08

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: agm096205552).

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 agm096205552
data_agm096205552
_cell_length_a     4.78402
_cell_length_b     5.82397
_cell_length_c     8.21147
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       228.78783
_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 0.50000 0.00000 0.50000 1.00000
  Cs2 Cs 0.00000 0.00000 0.00000 1.00000
  Li1 Li 0.50000 0.50000 0.50000 1.00000
  Au1 Au 0.00000 0.50000 0.66818 1.00000
  Au2 Au 0.50000 0.50000 0.16745 1.00000
  Au3 Au 0.50000 0.50000 0.83255 1.00000
  Au4 Au 0.00000 0.50000 0.33182 1.00000
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