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CsNaAg

Alexandria ALEX

Alex-ID: agm002108215 · Space group: Cm (#8)

Basic Information

Formula
CsNaAg
Alex-ID
agm002108215
Elements
3
Sites
6
Space group
Cm (#8)
Crystal system
monoclinic
Volume
259.81
ų
Cell a
5.3765
Å
Cell b
7.5256
Å
Cell c
7.5324
Å
α angle
67.56
°
β angle
90.11
°
γ angle
69.12
°

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
0.0891
eV/atom
Formation energy
0.0454
eV/atom
Corrected total energy
-9.7813
eV
Raw total energy
-9.7813
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1622
eV
DOS at Fermi level
2.1668
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_29_spg12

Decomposition

Cs NaAg2 Na

Computed at

2021-11-11 10:56:24.292414

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: agm002108215).

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 agm002108215
data_agm002108215
_cell_length_a     5.37654
_cell_length_b     7.52561
_cell_length_c     7.53236
_cell_angle_alpha  67.56025
_cell_angle_beta   90.11042
_cell_angle_gamma  69.11749
_cell_volume       259.80989
_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 0.18288 0.51476 0.04676 1.00000
  Cs2 Cs 0.39928 0.07865 0.62932 1.00000
  Na1 Na 0.87963 0.11925 0.01261 1.00000
  Na2 Na 0.06974 0.73748 0.45162 1.00000
  Ag1 Ag 0.50915 0.85957 0.21951 1.00000
  Ag2 Ag 0.67849 0.51959 0.60044 1.00000
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