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CsAlAg

Alexandria ALEX

Alex-ID: agm005656069 · Space group: C2/m (#12)

Basic Information

Formula
CsAlAg
Alex-ID
agm005656069
Elements
3
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
229.49
ų
Cell a
4.4772
Å
Cell b
4.4772
Å
Cell c
12.9325
Å
α angle
81.48
°
β angle
81.48
°
γ angle
64.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsAlAg
Cs
2.00 · 33.3%
Al
2.00 · 33.3%
Ag
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1751
eV/atom
Formation energy
0.1223
eV/atom
Corrected total energy
-14.1724
eV
Raw total energy
-14.1724
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0383
eV
DOS at Fermi level
3.3562
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_540_spg12

Decomposition

Cs(AlAg)4 Cs

Computed at

2023-06-16 20:11:58.051655

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: agm005656069).

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 agm005656069
data_agm005656069
_cell_length_a     4.47718
_cell_length_b     4.47718
_cell_length_c     12.93251
_cell_angle_alpha  81.47681
_cell_angle_beta   81.47681
_cell_angle_gamma  64.04097
_cell_volume       229.49058
_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 0.21278 0.21278 0.69751 1.00000
  Cs2 Cs 0.78722 0.78722 0.30249 1.00000
  Al1 Al 0.83871 0.83871 0.95955 1.00000
  Al2 Al 0.16129 0.16129 0.04045 1.00000
  Ag1 Ag 0.49993 0.49993 0.10582 1.00000
  Ag2 Ag 0.50007 0.50007 0.89418 1.00000
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