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Cs4Na2Cl

Alexandria ALEX

Alex-ID: agm005996804 · Space group: C2/m (#12)

Basic Information

Formula
Cs4Na2Cl
Alex-ID
agm005996804
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
492.08
ų
Cell a
5.2639
Å
Cell b
8.8141
Å
Cell c
11.2011
Å
α angle
102.69
°
β angle
103.59
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs4Na2Cl
Cs
4.00 · 57.1%
Na
2.00 · 28.6%
Cl
1.00 · 14.3%

Energy & Stability

Energy above hull
0.0567
eV/atom
Formation energy
-0.5894
eV/atom
Corrected total energy
-11.4435
eV
Raw total energy
-11.4435
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.8389
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_2653_spg12

Decomposition

Cs Na CsCl

Computed at

2023-10-13 21:09:37

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: agm005996804).

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 agm005996804
data_agm005996804
_cell_length_a     5.26392
_cell_length_b     8.81414
_cell_length_c     11.20108
_cell_angle_alpha  102.68698
_cell_angle_beta   103.59011
_cell_angle_gamma  89.99996
_cell_volume       492.08172
_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 0.14053 0.84693 0.28106 1.00000
  Cs2 Cs 0.85947 0.15307 0.71894 1.00000
  Cs3 Cs 0.43200 0.73572 0.86401 1.00000
  Cs4 Cs 0.56800 0.26428 0.13599 1.00000
  Na1 Na 0.24035 0.36551 0.48071 1.00000
  Na2 Na 0.75965 0.63449 0.51929 1.00000
  Cl1 Cl 0.00000 0.00000 0.00000 1.00000
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