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Cs3Na7Cd2

Alexandria ALEX

Alex-ID: agm024786525 · Space group: R-3m (#166)

Basic Information

Formula
Cs3Na7Cd2
Alex-ID
agm024786525
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
570.34
ų
Cell a
12.1195
Å
Cell b
12.1195
Å
Cell c
12.1195
Å
α angle
36.73
°
β angle
36.73
°
γ angle
36.73
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs3Na7Cd2
Cs
3.00 · 25.0%
Na
7.00 · 58.3%
Cd
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0285
eV/atom
Formation energy
-0.0048
eV/atom
Corrected total energy
-13.7068
eV
Raw total energy
-13.7068
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0366
eV
DOS at Fermi level
8.4009
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

A2B3C7_3_spg166

Decomposition

Na6Cd7 Cs Na

Computed at

2025-05-17 04:00:50

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: agm024786525).

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 agm024786525
data_agm024786525
_cell_length_a     12.11950
_cell_length_b     12.11950
_cell_length_c     12.11950
_cell_angle_alpha  36.73490
_cell_angle_beta   36.73490
_cell_angle_gamma  36.73490
_cell_volume       570.33650
_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
  Cs2 Cs 0.14302 0.14302 0.14302 1.00000
  Cs3 Cs 0.85698 0.85698 0.85698 1.00000
  Na1 Na 0.50000 0.50000 0.50000 1.00000
  Na2 Na 0.07327 0.56906 0.56906 1.00000
  Na3 Na 0.56906 0.56906 0.07327 1.00000
  Na4 Na 0.56906 0.07327 0.56906 1.00000
  Na5 Na 0.92673 0.43094 0.43094 1.00000
  Na6 Na 0.43094 0.92673 0.43094 1.00000
  Na7 Na 0.43094 0.43094 0.92673 1.00000
  Cd1 Cd 0.33290 0.33290 0.33290 1.00000
  Cd2 Cd 0.66710 0.66710 0.66710 1.00000
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