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CsZnAu3

Alexandria ALEX

Alex-ID: agm005889481 · Space group: P1 (#1)

Basic Information

Formula
CsZnAu3
Alex-ID
agm005889481
Elements
3
Sites
10
Space group
P1 (#1)
Crystal system
triclinic
Volume
252.06
ų
Cell a
5.5957
Å
Cell b
7.1024
Å
Cell c
7.4229
Å
α angle
58.88
°
β angle
91.71
°
γ angle
88.19
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsZnAu3
Cs
2.00 · 20.0%
Zn
2.00 · 20.0%
Au
6.00 · 60.0%

Energy & Stability

Energy above hull
0.1463
eV/atom
Formation energy
-0.1304
eV/atom
Corrected total energy
-25.2379
eV
Raw total energy
-25.2379
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0809
eV
DOS at Fermi level
2.3683
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_7285_spg12

Decomposition

CsZn2Au3 CsAu3

Computed at

2023-07-06 07:21:06.495554

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: agm005889481).

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 agm005889481
data_agm005889481
_cell_length_a     5.59567
_cell_length_b     7.10241
_cell_length_c     7.42287
_cell_angle_alpha  58.88106
_cell_angle_beta   91.70582
_cell_angle_gamma  88.19411
_cell_volume       252.06152
_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 0.37644 0.15155 0.27223 1.00000
  Cs2 Cs 0.38068 0.53439 0.68724 1.00000
  Zn1 Zn 0.89189 0.77988 0.25937 1.00000
  Zn2 Zn 0.65439 0.99266 0.80499 1.00000
  Au1 Au 0.85461 0.33564 0.47645 1.00000
  Au2 Au 0.17265 0.98779 0.81462 1.00000
  Au3 Au 0.46164 0.68609 0.15986 1.00000
  Au4 Au 0.88485 0.86753 0.55836 1.00000
  Au5 Au 0.87779 0.21647 0.95778 1.00000
  Au6 Au 0.89286 0.56843 0.02542 1.00000
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