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Cs2Na9Sn

Alexandria ALEX

Alex-ID: agm101548294 · Space group: Cm (#8)

Basic Information

Formula
Cs2Na9Sn
Alex-ID
agm101548294
Elements
3
Sites
12
Space group
Cm (#8)
Crystal system
monoclinic
Volume
549.34
ų
Cell a
4.2122
Å
Cell b
11.7850
Å
Cell c
11.7833
Å
α angle
105.20
°
β angle
100.42
°
γ angle
79.37
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2Na9Sn
Cs
2.00 · 16.7%
Na
9.00 · 75.0%
Sn
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0813
eV/atom
Formation energy
0.0191
eV/atom
Corrected total energy
-17.3581
eV
Raw total energy
-17.3581
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.0569
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C9_576_spg1

Decomposition

Na15Sn4 Cs Na

Computed at

2025-05-20 09:12:54

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: agm101548294).

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 agm101548294
data_agm101548294
_cell_length_a     4.21217
_cell_length_b     11.78498
_cell_length_c     11.78334
_cell_angle_alpha  105.19946
_cell_angle_beta   100.42319
_cell_angle_gamma  79.37102
_cell_volume       549.33795
_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 0.27257 0.57202 0.36035 1.00000
  Cs2 Cs 0.57587 0.27697 0.65544 1.00000
  Na1 Na 0.55100 0.81188 0.16405 1.00000
  Na2 Na 0.09154 0.54258 0.98054 1.00000
  Na3 Na 0.92322 0.60528 0.68855 1.00000
  Na4 Na 0.74990 0.30142 0.05940 1.00000
  Na5 Na 0.27892 0.08056 0.89513 1.00000
  Na6 Na 0.41271 0.15402 0.23724 1.00000
  Na7 Na 0.41797 0.79858 0.88205 1.00000
  Na8 Na 0.07790 0.97628 0.38466 1.00000
  Na9 Na 0.73396 0.89708 0.62573 1.00000
  Sn1 Sn 0.91446 0.98333 0.06685 1.00000
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