Navigation

HEAS Data Platform · Materials Science Database

Cs2Na12Cd5

Alexandria ALEX

Alex-ID: agm005677178 · Space group: R-3m (#166)

Basic Information

Formula
Cs2Na12Cd5
Alex-ID
agm005677178
Elements
3
Sites
19
Space group
R-3m (#166)
Crystal system
trigonal
Volume
691.86
ų
Cell a
8.8945
Å
Cell b
8.8945
Å
Cell c
8.8945
Å
α angle
83.72
°
β angle
83.72
°
γ angle
83.72
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2Na12Cd5
Cs
2.00 · 10.5%
Na
12.00 · 63.2%
Cd
5.00 · 26.3%

Energy & Stability

Energy above hull
0.0377
eV/atom
Formation energy
-0.0147
eV/atom
Corrected total energy
-22.4390
eV
Raw total energy
-22.4390
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.0240
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C12_0_spg166

Decomposition

Na6Cd7 Cs Na

Computed at

2023-06-25 23:37:45.907775

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: agm005677178).

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 agm005677178
data_agm005677178
_cell_length_a     8.89446
_cell_length_b     8.89446
_cell_length_c     8.89446
_cell_angle_alpha  83.72419
_cell_angle_beta   83.72420
_cell_angle_gamma  83.72419
_cell_volume       691.86149
_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 0.65506 0.65506 0.65506 1.00000
  Cs2 Cs 0.34494 0.34494 0.34494 1.00000
  Na1 Na 0.27871 0.72129 0.00000 1.00000
  Na2 Na 0.72129 0.00000 0.27871 1.00000
  Na3 Na 1.00000 0.27871 0.72129 1.00000
  Na4 Na 0.72129 0.27871 1.00000 1.00000
  Na5 Na 0.27871 1.00000 0.72129 1.00000
  Na6 Na 0.00000 0.72129 0.27871 1.00000
  Na7 Na 0.33525 0.33525 0.88661 1.00000
  Na8 Na 0.33525 0.88661 0.33525 1.00000
  Na9 Na 0.88661 0.33525 0.33525 1.00000
  Na10 Na 0.66475 0.11339 0.66475 1.00000
  Na11 Na 0.66475 0.66475 0.11339 1.00000
  Na12 Na 0.11339 0.66475 0.66475 1.00000
  Cd1 Cd 0.00000 0.00000 0.50000 1.00000
  Cd2 Cd 0.00000 0.50000 0.00000 1.00000
  Cd3 Cd 0.50000 0.00000 0.00000 1.00000
  Cd4 Cd 0.90594 0.90594 0.90594 1.00000
  Cd5 Cd 0.09406 0.09406 0.09406 1.00000
Get direct link