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Cs5ZnAu2

Alexandria ALEX

Alex-ID: agm005997108 · Space group: Cmcm (#63)

Basic Information

Formula
Cs5ZnAu2
Alex-ID
agm005997108
Elements
3
Sites
16
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
1,107.34
ų
Cell a
5.2458
Å
Cell b
8.6944
Å
Cell c
25.4655
Å
α angle
90.00
°
β angle
90.00
°
γ angle
107.56
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs5ZnAu2
Cs
10.00 · 62.5%
Zn
2.00 · 12.5%
Au
4.00 · 25.0%

Energy & Stability

Energy above hull
0.0888
eV/atom
Formation energy
-0.0966
eV/atom
Corrected total energy
-25.7757
eV
Raw total energy
-25.7757
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.5081
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C5_1542_spg63

Decomposition

Cs6Au CsZn2Au Cs2Au

Computed at

2023-09-11 22:29:19

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: agm005997108).

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 agm005997108
data_agm005997108
_cell_length_a     5.24576
_cell_length_b     8.69437
_cell_length_c     25.46552
_cell_angle_alpha  90.00001
_cell_angle_beta   90.00000
_cell_angle_gamma  107.55829
_cell_volume       1107.33635
_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 0.91042 0.82085 0.86549 1.00000
  Cs2 Cs 0.91042 0.82085 0.63451 1.00000
  Cs3 Cs 0.36357 0.72714 0.43842 1.00000
  Cs4 Cs 0.36357 0.72714 0.06158 1.00000
  Cs5 Cs 0.30954 0.61909 0.25000 1.00000
  Cs6 Cs 0.69046 0.38091 0.75000 1.00000
  Cs7 Cs 0.63643 0.27286 0.56158 1.00000
  Cs8 Cs 0.63643 0.27286 0.93842 1.00000
  Cs9 Cs 0.08958 0.17915 0.13451 1.00000
  Cs10 Cs 0.08958 0.17915 0.36549 1.00000
  Zn1 Zn 0.03881 0.07763 0.75000 1.00000
  Zn2 Zn 0.96119 0.92237 0.25000 1.00000
  Au1 Au 0.87608 0.75217 0.33860 1.00000
  Au2 Au 0.87608 0.75217 0.16140 1.00000
  Au3 Au 0.12392 0.24783 0.66140 1.00000
  Au4 Au 0.12392 0.24783 0.83860 1.00000
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