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Na4CeGd3Se8

Alexandria ALEX

Alex-ID: agm083386355 · Space group: R-3m (#166)

Basic Information

Formula
Na4CeGd3Se8
Alex-ID
agm083386355
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
431.27
ų
Cell a
8.5156
Å
Cell b
8.5156
Å
Cell c
8.5156
Å
α angle
59.46
°
β angle
59.46
°
γ angle
59.46
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na4CeGd3Se8
Na
4.00 · 25.0%
Ce
1.00 · 6.3%
Gd
3.00 · 18.8%
Se
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0021
eV/atom
Formation energy
-1.6823
eV/atom
Corrected total energy
-108.2942
eV
Raw total energy
-108.2942
eV

Electronic Structure

Indirect band gap
0.1687
eV
Direct band gap
0.1730
eV
DOS at Fermi level
8.9467
Total magnetisation
-19.9958
μB

Additional Information

Prototype ID

AB3C4D8_20_spg12

Decomposition

NaCeSe2 NaGdSe2

Computed at

2025-02-25 01:26:33

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: agm083386355).

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 agm083386355
data_agm083386355
_cell_length_a     8.51563
_cell_length_b     8.51563
_cell_length_c     8.51563
_cell_angle_alpha  59.45774
_cell_angle_beta   59.45774
_cell_angle_gamma  59.45774
_cell_volume       431.26562
_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 0.50000 0.00000 0.50000 1.00000
  Na2 Na 0.00000 0.50000 0.50000 1.00000
  Na3 Na 0.50000 0.50000 0.00000 1.00000
  Na4 Na 0.00000 0.00000 0.00000 1.00000
  Ce1 Ce 0.50000 0.50000 0.50000 1.00000
  Gd1 Gd 0.00000 0.50000 0.00000 1.00000
  Gd2 Gd 0.50000 0.00000 0.00000 1.00000
  Gd3 Gd 0.00000 0.00000 0.50000 1.00000
  Se1 Se 0.74597 0.24088 0.74597 1.00000
  Se2 Se 0.25403 0.75912 0.25403 1.00000
  Se3 Se 0.24088 0.74597 0.74597 1.00000
  Se4 Se 0.75912 0.25403 0.25403 1.00000
  Se5 Se 0.74597 0.74597 0.24088 1.00000
  Se6 Se 0.25403 0.25403 0.75912 1.00000
  Se7 Se 0.24369 0.24369 0.24369 1.00000
  Se8 Se 0.75631 0.75631 0.75631 1.00000
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