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Na4Ce3Se8

Alexandria ALEX

Alex-ID: agm005705960 · Space group: R-3m (#166)

Basic Information

Formula
Na4Ce3Se8
Alex-ID
agm005705960
Elements
3
Sites
15
Space group
R-3m (#166)
Crystal system
trigonal
Volume
465.09
ų
Cell a
8.4905
Å
Cell b
8.4905
Å
Cell c
8.9178
Å
α angle
61.57
°
β angle
61.57
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na4Ce3Se8
Na
4.00 · 26.7%
Ce
3.00 · 20.0%
Se
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0681
eV/atom
Formation energy
-1.4192
eV/atom
Corrected total energy
-72.2902
eV
Raw total energy
-72.2902
eV

Electronic Structure

Indirect band gap
0.8738
eV
Direct band gap
0.8936
eV
DOS at Fermi level
-0.4129
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C8_7_spg166

Decomposition

CeSe2 Na2CeSe3

Computed at

2023-06-29 18:22:16.138246

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: agm005705960).

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 agm005705960
data_agm005705960
_cell_length_a     8.49048
_cell_length_b     8.49048
_cell_length_c     8.91783
_cell_angle_alpha  61.57281
_cell_angle_beta   61.57281
_cell_angle_gamma  60.00002
_cell_volume       465.08709
_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 0.00000 0.00000 0.00000 1.00000
  Na2 Na 0.36066 0.36066 0.91802 1.00000
  Na3 Na 0.50000 0.50000 0.50000 1.00000
  Na4 Na 0.63934 0.63934 0.08198 1.00000
  Ce1 Ce 0.50000 0.00000 0.50000 1.00000
  Ce2 Ce 0.00000 0.00000 0.50000 1.00000
  Ce3 Ce 0.00000 0.50000 0.50000 1.00000
  Se1 Se 0.23459 0.23459 0.29623 1.00000
  Se2 Se 0.21872 0.74703 0.28722 1.00000
  Se3 Se 0.74703 0.74703 0.28722 1.00000
  Se4 Se 0.74703 0.21872 0.28722 1.00000
  Se5 Se 0.76541 0.76541 0.70377 1.00000
  Se6 Se 0.78128 0.25297 0.71278 1.00000
  Se7 Se 0.25297 0.25297 0.71278 1.00000
  Se8 Se 0.25297 0.78128 0.71278 1.00000
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