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CsAg

Alexandria ALEX

Alex-ID: agm004468809 · Space group: Fddd (#70)

Alexandria Database API

Basic Information

Formula
CsAg
Alex-ID
agm004468809
Elements
2
Sites
32
Space group
Fddd (#70)
Crystal system
orthorhombic
Volume
1,378.90
ų
Cell a
11.0069
Å
Cell b
18.5353
Å
Cell c
6.7588
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsAg
Cs
16.00 · 50.0%
Ag
16.00 · 50.0%

Energy & Stability

Energy above hull
0.1314
eV/atom
Formation energy
0.1314
eV/atom
Corrected total energy
-55.1180
eV
Raw total energy
-55.1180
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.9439
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB_2174_spg70

Decomposition

Ag Cs

Computed at

2022-05-29 10:04:56.638692

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: agm004468809).

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 agm004468809
data_agm004468809
_cell_length_a     11.00692
_cell_length_b     18.53529
_cell_length_c     6.75879
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1378.90488
_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 0.32893 0.00000 0.00000 1.00000
  Cs2 Cs 0.67107 0.00000 0.00000 1.00000
  Cs3 Cs 0.92107 0.75000 0.25000 1.00000
  Cs4 Cs 0.57893 0.75000 0.25000 1.00000
  Cs5 Cs 0.32893 0.50000 0.50000 1.00000
  Cs6 Cs 0.67107 0.50000 0.50000 1.00000
  Cs7 Cs 0.92107 0.25000 0.75000 1.00000
  Cs8 Cs 0.57893 0.25000 0.75000 1.00000
  Cs9 Cs 0.82893 0.00000 0.50000 1.00000
  Cs10 Cs 0.17107 0.00000 0.50000 1.00000
  Cs11 Cs 0.42107 0.75000 0.75000 1.00000
  Cs12 Cs 0.07893 0.75000 0.75000 1.00000
  Cs13 Cs 0.82893 0.50000 0.00000 1.00000
  Cs14 Cs 0.17107 0.50000 0.00000 1.00000
  Cs15 Cs 0.42107 0.25000 0.25000 1.00000
  Cs16 Cs 0.07893 0.25000 0.25000 1.00000
  Ag1 Ag 0.00000 0.92366 0.00000 1.00000
  Ag2 Ag 0.00000 0.07634 0.00000 1.00000
  Ag3 Ag 0.25000 0.82634 0.25000 1.00000
  Ag4 Ag 0.25000 0.67366 0.25000 1.00000
  Ag5 Ag 0.00000 0.42366 0.50000 1.00000
  Ag6 Ag 0.00000 0.57634 0.50000 1.00000
  Ag7 Ag 0.25000 0.32634 0.75000 1.00000
  Ag8 Ag 0.25000 0.17366 0.75000 1.00000
  Ag9 Ag 0.50000 0.92366 0.50000 1.00000
  Ag10 Ag 0.50000 0.07634 0.50000 1.00000
  Ag11 Ag 0.75000 0.82634 0.75000 1.00000
  Ag12 Ag 0.75000 0.67366 0.75000 1.00000
  Ag13 Ag 0.50000 0.42366 0.00000 1.00000
  Ag14 Ag 0.50000 0.57634 0.00000 1.00000
  Ag15 Ag 0.75000 0.32634 0.25000 1.00000
  Ag16 Ag 0.75000 0.17366 0.25000 1.00000
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