Navigation

HEAS Data Platform · Materials Science Database

Cs5Cd2Au5

Alexandria ALEX

Alex-ID: agm005654462 · Space group: C2/m (#12)

Basic Information

Formula
Cs5Cd2Au5
Alex-ID
agm005654462
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
482.63
ų
Cell a
4.7795
Å
Cell b
9.2655
Å
Cell c
11.6040
Å
α angle
80.68
°
β angle
78.12
°
γ angle
75.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs5Cd2Au5
Cs
5.00 · 41.7%
Cd
2.00 · 16.7%
Au
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0372
eV/atom
Formation energy
-0.2520
eV/atom
Corrected total energy
-25.5399
eV
Raw total energy
-25.5399
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0121
eV
DOS at Fermi level
1.9817
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C5_19_spg12

Decomposition

CsCd2Au CsAu

Computed at

2023-06-20 16:23:05.554661

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: agm005654462).

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 agm005654462
data_agm005654462
_cell_length_a     4.77954
_cell_length_b     9.26550
_cell_length_c     11.60405
_cell_angle_alpha  80.68471
_cell_angle_beta   78.11532
_cell_angle_gamma  75.05325
_cell_volume       482.62824
_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 0.00000 0.50000 0.50000 1.00000
  Cs2 Cs 0.68513 0.72171 0.90802 1.00000
  Cs3 Cs 0.36323 0.94084 0.33270 1.00000
  Cs4 Cs 0.63677 0.05916 0.66730 1.00000
  Cs5 Cs 0.31487 0.27829 0.09198 1.00000
  Cd1 Cd 0.39472 0.43503 0.77553 1.00000
  Cd2 Cd 0.60528 0.56497 0.22447 1.00000
  Au1 Au 0.68924 0.26629 0.35523 1.00000
  Au2 Au 0.94569 0.26699 0.84164 1.00000
  Au3 Au 0.05431 0.73301 0.15836 1.00000
  Au4 Au 0.31076 0.73371 0.64477 1.00000
  Au5 Au 0.00000 0.00000 0.00000 1.00000
Get direct link