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Na8CeCd4

Alexandria ALEX

Alex-ID: agm097791503 · Space group: Pm (#6)

Basic Information

Formula
Na8CeCd4
Alex-ID
agm097791503
Elements
3
Sites
13
Space group
Pm (#6)
Crystal system
monoclinic
Volume
387.67
ų
Cell a
9.9488
Å
Cell b
5.4756
Å
Cell c
8.1178
Å
α angle
90.00
°
β angle
118.76
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na8CeCd4
Na
8.00 · 61.5%
Ce
1.00 · 7.7%
Cd
4.00 · 30.8%

Energy & Stability

Energy above hull
0.1107
eV/atom
Formation energy
0.0227
eV/atom
Corrected total energy
-19.8856
eV
Raw total energy
-19.8856
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
13.7238
Total magnetisation
1.6064
μB

Additional Information

Prototype ID

AB4C8_1842_spg6

Decomposition

Na6Cd7 CeCd2 Na

Computed at

2025-06-17 00:59:10

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: agm097791503).

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 agm097791503
data_agm097791503
_cell_length_a     9.94882
_cell_length_b     5.47556
_cell_length_c     8.11784
_cell_angle_alpha  90.00000
_cell_angle_beta   118.76031
_cell_angle_gamma  90.00000
_cell_volume       387.66994
_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
  Na1 Na 0.81375 0.00000 0.99961 1.00000
  Na2 Na 0.48646 0.50000 0.23893 1.00000
  Na3 Na 0.08934 0.00000 0.49413 1.00000
  Na4 Na 0.79142 0.50000 0.67244 1.00000
  Na5 Na 0.31040 0.50000 0.50346 1.00000
  Na6 Na 0.69621 0.00000 0.34600 1.00000
  Na7 Na 0.59863 0.50000 0.92082 1.00000
  Na8 Na 0.16648 0.50000 0.79802 1.00000
  Ce1 Ce 0.22086 0.00000 0.12444 1.00000
  Cd1 Cd 0.03217 0.50000 0.10267 1.00000
  Cd2 Cd 0.41011 0.00000 0.88830 1.00000
  Cd3 Cd 0.49866 0.00000 0.57166 1.00000
  Cd4 Cd 0.88550 0.50000 0.33952 1.00000
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