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Cs5Cd4Au

Alexandria ALEX

Alex-ID: agm006126262 · Space group: C2/m (#12)

Basic Information

Formula
Cs5Cd4Au
Alex-ID
agm006126262
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
546.60
ų
Cell a
5.0196
Å
Cell b
9.7543
Å
Cell c
12.2356
Å
α angle
110.74
°
β angle
101.84
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs5Cd4Au
Cs
5.00 · 50.0%
Cd
4.00 · 40.0%
Au
1.00 · 10.0%

Energy & Stability

Energy above hull
0.0341
eV/atom
Formation energy
-0.0846
eV/atom
Corrected total energy
-12.0996
eV
Raw total energy
-12.0996
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0033
eV
DOS at Fermi level
5.8792
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C5_175_spg12

Decomposition

Cs3Cd2 Cs2CdAu Cs3Cd8

Computed at

2023-10-10 20:41:55

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: agm006126262).

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 agm006126262
data_agm006126262
_cell_length_a     5.01958
_cell_length_b     9.75433
_cell_length_c     12.23561
_cell_angle_alpha  110.74470
_cell_angle_beta   101.83661
_cell_angle_gamma  90.00001
_cell_volume       546.60430
_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 0.13551 0.26963 0.27101 1.00000
  Cs2 Cs 0.19678 0.79123 0.39357 1.00000
  Cs3 Cs 0.80322 0.20877 0.60643 1.00000
  Cs4 Cs 0.50000 0.50000 0.00000 1.00000
  Cs5 Cs 0.86449 0.73037 0.72899 1.00000
  Cd1 Cd 0.61073 0.94060 0.22146 1.00000
  Cd2 Cd 0.96594 0.12301 0.93189 1.00000
  Cd3 Cd 0.38927 0.05940 0.77854 1.00000
  Cd4 Cd 0.03406 0.87699 0.06811 1.00000
  Au1 Au 0.50000 0.00000 0.00000 1.00000
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