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CsNaAg

Alexandria ALEX

Alex-ID: agm002108217 · Space group: C2/m (#12)

Basic Information

Formula
CsNaAg
Alex-ID
agm002108217
Elements
3
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
251.05
ų
Cell a
5.4228
Å
Cell b
6.8017
Å
Cell c
7.3633
Å
α angle
95.55
°
β angle
111.65
°
γ angle
90.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsNaAg
Cs
2.00 · 33.3%
Na
2.00 · 33.3%
Ag
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0805
eV/atom
Formation energy
0.0368
eV/atom
Corrected total energy
-9.8328
eV
Raw total energy
-9.8328
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0487
eV
DOS at Fermi level
2.8249
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_25_spg12

Decomposition

Cs NaAg2 Na

Computed at

2021-11-11 10:54:15.955131

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: agm002108217).

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 agm002108217
data_agm002108217
_cell_length_a     5.42283
_cell_length_b     6.80169
_cell_length_c     7.36333
_cell_angle_alpha  95.55419
_cell_angle_beta   111.65206
_cell_angle_gamma  90.04528
_cell_volume       251.04856
_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 0.29161 0.76089 0.58287 1.00000
  Cs2 Cs 0.70839 0.23911 0.41713 1.00000
  Na1 Na 0.00000 0.00000 0.00000 1.00000
  Na2 Na 0.00000 0.50000 0.00000 1.00000
  Ag1 Ag 0.55887 0.69810 0.11785 1.00000
  Ag2 Ag 0.44113 0.30190 0.88215 1.00000
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