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Cs12Na6Cd

Alexandria ALEX

Alex-ID: agm006105331 · Space group: R-3 (#148)

Basic Information

Formula
Cs12Na6Cd
Alex-ID
agm006105331
Elements
3
Sites
19
Space group
R-3 (#148)
Crystal system
trigonal
Volume
1,515.58
ų
Cell a
11.6743
Å
Cell b
11.6743
Å
Cell c
11.6743
Å
α angle
99.60
°
β angle
99.60
°
γ angle
99.60
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs12Na6Cd
Cs
12.00 · 63.2%
Na
6.00 · 31.6%
Cd
1.00 · 5.3%

Energy & Stability

Energy above hull
0.0619
eV/atom
Formation energy
0.0514
eV/atom
Corrected total energy
-18.1382
eV
Raw total energy
-18.1382
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
15.3160
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

AB6C12_40_spg148

Decomposition

Na6Cd7 Cs Na

Computed at

2023-09-03 21:07:55.389619

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: agm006105331).

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 agm006105331
data_agm006105331
_cell_length_a     11.67428
_cell_length_b     11.67428
_cell_length_c     11.67429
_cell_angle_alpha  99.59703
_cell_angle_beta   99.59702
_cell_angle_gamma  99.59703
_cell_volume       1515.57621
_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 0.35913 0.06425 0.33536 1.00000
  Cs2 Cs 0.06425 0.33536 0.35913 1.00000
  Cs3 Cs 0.33536 0.35913 0.06425 1.00000
  Cs4 Cs 0.64087 0.93575 0.66464 1.00000
  Cs5 Cs 0.93575 0.66464 0.64087 1.00000
  Cs6 Cs 0.66464 0.64087 0.93575 1.00000
  Cs7 Cs 0.18692 0.05538 0.68751 1.00000
  Cs8 Cs 0.31249 0.81308 0.94462 1.00000
  Cs9 Cs 0.94462 0.31249 0.81308 1.00000
  Cs10 Cs 0.81308 0.94462 0.31249 1.00000
  Cs11 Cs 0.68751 0.18692 0.05538 1.00000
  Cs12 Cs 0.05538 0.68751 0.18692 1.00000
  Na1 Na 0.29584 0.46953 0.70190 1.00000
  Na2 Na 0.53047 0.29810 0.70416 1.00000
  Na3 Na 0.29810 0.70416 0.53047 1.00000
  Na4 Na 0.70416 0.53047 0.29810 1.00000
  Na5 Na 0.46953 0.70190 0.29584 1.00000
  Na6 Na 0.70190 0.29584 0.46953 1.00000
  Cd1 Cd 0.00000 0.00000 0.00000 1.00000
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