Navigation

HEAS Data Platform · Materials Science Database

Cs3Zn2Au

Alexandria ALEX

Alex-ID: agm005880906 · Space group: C2/c (#15)

Basic Information

Formula
Cs3Zn2Au
Alex-ID
agm005880906
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
550.96
ų
Cell a
8.7450
Å
Cell b
8.7450
Å
Cell c
7.4565
Å
α angle
82.67
°
β angle
82.67
°
γ angle
99.71
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs3Zn2Au
Cs
6.00 · 50.0%
Zn
4.00 · 33.3%
Au
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0620
eV/atom
Formation energy
-0.0705
eV/atom
Corrected total energy
-17.6518
eV
Raw total energy
-17.6518
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0359
eV
DOS at Fermi level
5.6372
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_2119_spg15

Decomposition

CsZn2Au Cs

Computed at

2023-08-25 10:51:18.638438

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: agm005880906).

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 agm005880906
data_agm005880906
_cell_length_a     8.74497
_cell_length_b     8.74497
_cell_length_c     7.45654
_cell_angle_alpha  82.67471
_cell_angle_beta   82.67471
_cell_angle_gamma  99.71101
_cell_volume       550.96376
_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 0.40506 0.59494 0.25000 1.00000
  Cs2 Cs 0.59494 0.40506 0.75000 1.00000
  Cs3 Cs 0.05816 0.27477 0.92727 1.00000
  Cs4 Cs 0.72523 0.94184 0.57273 1.00000
  Cs5 Cs 0.94184 0.72523 0.07273 1.00000
  Cs6 Cs 0.27477 0.05816 0.42727 1.00000
  Zn1 Zn 0.94876 0.38023 0.42003 1.00000
  Zn2 Zn 0.61977 0.05124 0.07997 1.00000
  Zn3 Zn 0.38023 0.94876 0.92003 1.00000
  Zn4 Zn 0.05124 0.61977 0.57997 1.00000
  Au1 Au 0.71002 0.28998 0.25000 1.00000
  Au2 Au 0.28998 0.71002 0.75000 1.00000
Get direct link