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Na2Ce3YSe6

Alexandria ALEX

Alex-ID: agm004628331 · Space group: C2/m (#12)

Basic Information

Formula
Na2Ce3YSe6
Alex-ID
agm004628331
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
316.71
ų
Cell a
7.2878
Å
Cell b
7.2878
Å
Cell c
7.2930
Å
α angle
99.55
°
β angle
99.55
°
γ angle
119.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2Ce3YSe6
Na
2.00 · 16.7%
Ce
3.00 · 25.0%
Y
1.00 · 8.3%
Se
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0398
eV/atom
Formation energy
-1.6747
eV/atom
Corrected total energy
-67.9422
eV
Raw total energy
-67.9422
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0017
eV
DOS at Fermi level
21.2430
Total magnetisation
3.9011
μB

Additional Information

Prototype ID

AB2C3D6_175_spg12

Decomposition

NaCeSe2 NaYSe2 CeSe

Computed at

2022-06-27 23:13:14.932252

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: agm004628331).

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 agm004628331
data_agm004628331
_cell_length_a     7.28783
_cell_length_b     7.28783
_cell_length_c     7.29297
_cell_angle_alpha  99.54531
_cell_angle_beta   99.54531
_cell_angle_gamma  119.93467
_cell_volume       316.71349
_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 0.33452 0.66548 0.00000 1.00000
  Na2 Na 0.66548 0.33452 0.00000 1.00000
  Ce1 Ce 0.17100 0.82900 0.50000 1.00000
  Ce2 Ce 0.82900 0.17100 0.50000 1.00000
  Ce3 Ce 0.50000 0.50000 0.50000 1.00000
  Y1 Y 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.91846 0.59308 0.75589 1.00000
  Se2 Se 0.75876 0.75876 0.24989 1.00000
  Se3 Se 0.08154 0.40692 0.24411 1.00000
  Se4 Se 0.59308 0.91846 0.75589 1.00000
  Se5 Se 0.24124 0.24124 0.75011 1.00000
  Se6 Se 0.40692 0.08154 0.24411 1.00000
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