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Cs8Au5Se

Alexandria ALEX

Alex-ID: agm006118293 · Space group: I-4 (#82)

Basic Information

Formula
Cs8Au5Se
Alex-ID
agm006118293
Elements
3
Sites
14
Space group
I-4 (#82)
Crystal system
tetragonal
Volume
657.00
ų
Cell a
9.4856
Å
Cell b
9.4856
Å
Cell c
9.4856
Å
α angle
109.46
°
β angle
109.46
°
γ angle
109.49
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs8Au5Se
Cs
8.00 · 57.1%
Au
5.00 · 35.7%
Se
1.00 · 7.1%

Energy & Stability

Energy above hull
0.0160
eV/atom
Formation energy
-0.4613
eV/atom
Corrected total energy
-33.1867
eV
Raw total energy
-33.1867
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.0717
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C8_86_spg82

Decomposition

Cs5Au4 CsAu Cs2Se

Computed at

2023-08-11 07:22:51.842970

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: agm006118293).

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 agm006118293
data_agm006118293
_cell_length_a     9.48555
_cell_length_b     9.48556
_cell_length_c     9.48556
_cell_angle_alpha  109.46309
_cell_angle_beta   109.46309
_cell_angle_gamma  109.48748
_cell_volume       657.00166
_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 0.99063 0.73563 0.11922 1.00000
  Cs2 Cs 0.26437 0.38360 0.25501 1.00000
  Cs3 Cs 0.61591 0.87010 0.40010 1.00000
  Cs4 Cs 0.12990 0.53000 0.74581 1.00000
  Cs5 Cs 0.78419 0.38409 0.25419 1.00000
  Cs6 Cs 0.12859 0.00937 0.74499 1.00000
  Cs7 Cs 0.61640 0.87141 0.88078 1.00000
  Cs8 Cs 0.47000 0.21581 0.59990 1.00000
  Au1 Au 0.87452 0.25144 0.87066 1.00000
  Au2 Au 0.74856 0.61922 0.62308 1.00000
  Au3 Au 0.38078 0.00386 0.12934 1.00000
  Au4 Au 0.50000 0.50000 0.00000 1.00000
  Au5 Au 0.99614 0.12548 0.37692 1.00000
  Se1 Se 0.25000 0.75000 0.50000 1.00000
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