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Cs5Cd2Ag

Alexandria ALEX

Alex-ID: agm005996643 · Space group: Cmcm (#63)

Basic Information

Formula
Cs5Cd2Ag
Alex-ID
agm005996643
Elements
3
Sites
16
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
1,127.11
ų
Cell a
4.9948
Å
Cell b
9.8518
Å
Cell c
23.6784
Å
α angle
90.00
°
β angle
90.00
°
γ angle
104.68
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs5Cd2Ag
Cs
10.00 · 62.5%
Cd
4.00 · 25.0%
Ag
2.00 · 12.5%

Energy & Stability

Energy above hull
0.0467
eV/atom
Formation energy
0.0065
eV/atom
Corrected total energy
-17.8577
eV
Raw total energy
-17.8577
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0005
eV
DOS at Fermi level
13.7540
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C5_874_spg63

Decomposition

Cs2Cd Cs2CdAg2 Cs

Computed at

2023-08-22 02:30:07

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: agm005996643).

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 agm005996643
data_agm005996643
_cell_length_a     4.99479
_cell_length_b     9.85185
_cell_length_c     23.67838
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  104.68442
_cell_volume       1127.10510
_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 0.87108 0.74216 0.86564 1.00000
  Cs2 Cs 0.87108 0.74216 0.63436 1.00000
  Cs3 Cs 0.36186 0.72372 0.43570 1.00000
  Cs4 Cs 0.36186 0.72372 0.06430 1.00000
  Cs5 Cs 0.44349 0.88698 0.25000 1.00000
  Cs6 Cs 0.55651 0.11302 0.75000 1.00000
  Cs7 Cs 0.63814 0.27628 0.56430 1.00000
  Cs8 Cs 0.63814 0.27628 0.93570 1.00000
  Cs9 Cs 0.12892 0.25784 0.13437 1.00000
  Cs10 Cs 0.12892 0.25784 0.36563 1.00000
  Cd1 Cd 0.78408 0.56816 0.31414 1.00000
  Cd2 Cd 0.78408 0.56816 0.18586 1.00000
  Cd3 Cd 0.21592 0.43184 0.68586 1.00000
  Cd4 Cd 0.21592 0.43184 0.81414 1.00000
  Ag1 Ag 0.73823 0.47645 0.75000 1.00000
  Ag2 Ag 0.26177 0.52355 0.25000 1.00000
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