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Cs2NaAg

Alexandria ALEX

Alex-ID: agm005495091 · Space group: I-42d (#122)

Basic Information

Formula
Cs2NaAg
Alex-ID
agm005495091
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
496.98
ų
Cell a
8.7503
Å
Cell b
8.7503
Å
Cell c
8.7503
Å
α angle
103.60
°
β angle
103.60
°
γ angle
121.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2NaAg
Cs
4.00 · 50.0%
Na
2.00 · 25.0%
Ag
2.00 · 25.0%

Energy & Stability

Energy above hull
0.1763
eV/atom
Formation energy
0.1435
eV/atom
Corrected total energy
-10.6181
eV
Raw total energy
-10.6181
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.5003
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_185_spg122

Decomposition

Cs NaAg2 Na

Computed at

2023-03-19 02:31:38.563126

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: agm005495091).

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 agm005495091
data_agm005495091
_cell_length_a     8.75033
_cell_length_b     8.75033
_cell_length_c     8.75033
_cell_angle_alpha  103.59874
_cell_angle_beta   103.59874
_cell_angle_gamma  121.98913
_cell_volume       496.98290
_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 0.92764 0.37500 0.05264 1.00000
  Cs2 Cs 0.32236 0.87500 0.94736 1.00000
  Cs3 Cs 0.12500 0.07236 0.44736 1.00000
  Cs4 Cs 0.62500 0.67764 0.55264 1.00000
  Na1 Na 0.50000 0.50000 0.00000 1.00000
  Na2 Na 0.75000 0.25000 0.50000 1.00000
  Ag1 Ag 0.00000 0.00000 0.00000 1.00000
  Ag2 Ag 0.25000 0.75000 0.50000 1.00000
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