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Cs(NaCd)3

Alexandria ALEX

Alex-ID: agm005994566 · Space group: R-3 (#148)

Basic Information

Formula
Cs(NaCd)3
Alex-ID
agm005994566
Elements
3
Sites
14
Space group
R-3 (#148)
Crystal system
trigonal
Volume
566.47
ų
Cell a
7.6798
Å
Cell b
7.6798
Å
Cell c
11.9440
Å
α angle
71.25
°
β angle
71.25
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs(NaCd)3
Cs
2.00 · 14.3%
Na
6.00 · 42.9%
Cd
6.00 · 42.9%

Energy & Stability

Energy above hull
0.1052
eV/atom
Formation energy
0.0198
eV/atom
Corrected total energy
-14.8919
eV
Raw total energy
-14.8919
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.2669
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3_284_spg148

Decomposition

Na6Cd7 Cs Na

Computed at

2023-08-06 08:47:51.483808

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: agm005994566).

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 agm005994566
data_agm005994566
_cell_length_a     7.67980
_cell_length_b     7.67980
_cell_length_c     11.94396
_cell_angle_alpha  71.24676
_cell_angle_beta   71.24676
_cell_angle_gamma  60.00000
_cell_volume       566.47414
_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 0.69898 0.69898 0.90305 1.00000
  Cs2 Cs 0.30102 0.30102 0.09695 1.00000
  Na1 Na 0.30983 0.76006 0.72480 1.00000
  Na2 Na 0.76006 0.20531 0.72480 1.00000
  Na3 Na 0.20531 0.30983 0.72480 1.00000
  Na4 Na 0.79469 0.69017 0.27520 1.00000
  Na5 Na 0.23994 0.79469 0.27520 1.00000
  Na6 Na 0.69017 0.23994 0.27520 1.00000
  Cd1 Cd 0.22540 0.39414 0.44227 1.00000
  Cd2 Cd 0.93819 0.22540 0.44227 1.00000
  Cd3 Cd 0.39414 0.93819 0.44227 1.00000
  Cd4 Cd 0.60586 0.06181 0.55773 1.00000
  Cd5 Cd 0.06181 0.77460 0.55773 1.00000
  Cd6 Cd 0.77460 0.60586 0.55773 1.00000
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