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Na4Ce3BeSe8

Alexandria ALEX

Alex-ID: agm004722239 · Space group: C2/m (#12)

Basic Information

Formula
Na4Ce3BeSe8
Alex-ID
agm004722239
Elements
4
Sites
16
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
419.78
ų
Cell a
8.2507
Å
Cell b
8.4494
Å
Cell c
8.4001
Å
α angle
119.66
°
β angle
119.41
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na4Ce3BeSe8
Na
4.00 · 25.0%
Ce
3.00 · 18.8%
Be
1.00 · 6.3%
Se
8.00 · 50.0%

Energy & Stability

Energy above hull
0.1155
eV/atom
Formation energy
-1.3408
eV/atom
Corrected total energy
-76.1818
eV
Raw total energy
-76.1818
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0128
eV
DOS at Fermi level
13.2020
Total magnetisation
2.0104
μB

Additional Information

Prototype ID

AB3C4D8_65_spg12

Decomposition

Na19Ce11Se30 NaCeSe2 BeSe

Computed at

2022-07-03 19:14:15.175712

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: agm004722239).

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 agm004722239
data_agm004722239
_cell_length_a     8.25069
_cell_length_b     8.44935
_cell_length_c     8.40006
_cell_angle_alpha  119.66476
_cell_angle_beta   119.41351
_cell_angle_gamma  90.00000
_cell_volume       419.77733
_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 0.00000 1.00000
  Na2 Na 0.50000 0.00000 0.50000 1.00000
  Na3 Na 0.00000 0.00000 0.00000 1.00000
  Na4 Na 0.00000 0.00000 0.50000 1.00000
  Ce1 Ce 0.50000 0.50000 0.00000 1.00000
  Ce2 Ce 0.50000 0.50000 0.50000 1.00000
  Ce3 Ce 0.00000 0.50000 0.50000 1.00000
  Be1 Be 0.00000 0.50000 0.00000 1.00000
  Se1 Se 0.20932 0.70427 0.98635 1.00000
  Se2 Se 0.25906 0.74856 0.51813 1.00000
  Se3 Se 0.25587 0.26089 0.51174 1.00000
  Se4 Se 0.77703 0.70427 0.98635 1.00000
  Se5 Se 0.22297 0.29573 0.01365 1.00000
  Se6 Se 0.74413 0.73911 0.48826 1.00000
  Se7 Se 0.74094 0.25144 0.48187 1.00000
  Se8 Se 0.79068 0.29573 0.01365 1.00000
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