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CsNa2(CdSn)2

Alexandria ALEX

Alex-ID: agm024245267 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
CsNa2(CdSn)2
Alex-ID
agm024245267
Elements
4
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
240.67
ų
Cell a
4.9858
Å
Cell b
4.9858
Å
Cell c
11.5463
Å
α angle
77.46
°
β angle
102.54
°
γ angle
119.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsNa2(CdSn)2
Cs
1.00 · 14.3%
Na
2.00 · 28.6%
Cd
2.00 · 28.6%
Sn
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0325
eV/atom
Formation energy
-0.1883
eV/atom
Corrected total energy
-14.6652
eV
Raw total energy
-14.6652
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.4726
Total magnetisation
0.0004
μB

Additional Information

Prototype ID

AB2C2D2_72_spg166

Decomposition

Na2CdSn NaCdSn NaCd2 CsSn

Computed at

2025-05-06 13:10:08

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: agm024245267).

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 agm024245267
data_agm024245267
_cell_length_a     4.98584
_cell_length_b     4.98584
_cell_length_c     11.54632
_cell_angle_alpha  77.45884
_cell_angle_beta   102.54116
_cell_angle_gamma  119.98386
_cell_volume       240.66909
_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 0.00000 0.00000 0.00000 1.00000
  Na1 Na 0.85855 0.14145 0.57701 1.00000
  Na2 Na 0.14145 0.85855 0.42299 1.00000
  Cd1 Cd 0.42714 0.57286 0.28095 1.00000
  Cd2 Cd 0.57286 0.42714 0.71905 1.00000
  Sn1 Sn 0.24375 0.75625 0.73165 1.00000
  Sn2 Sn 0.75625 0.24375 0.26835 1.00000
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