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Na3Ce(TeSe3)2

Alexandria ALEX

Alex-ID: agm004635784 · Space group: C2/m (#12)

Basic Information

Formula
Na3Ce(TeSe3)2
Alex-ID
agm004635784
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
337.69
ų
Cell a
7.3524
Å
Cell b
7.3524
Å
Cell c
7.4375
Å
α angle
102.78
°
β angle
102.78
°
γ angle
113.41
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na3Ce(TeSe3)2
Na
3.00 · 25.0%
Ce
1.00 · 8.3%
Te
2.00 · 16.7%
Se
6.00 · 50.0%

Energy & Stability

Energy above hull
0.1076
eV/atom
Formation energy
-0.7802
eV/atom
Corrected total energy
-46.4801
eV
Raw total energy
-46.4801
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0016
eV
DOS at Fermi level
5.7024
Total magnetisation
0.4793
μB

Additional Information

Prototype ID

AB2C3D6_42_spg12

Decomposition

Ce2Se5 Na2TeSe3 Na2CeSe3 Te

Computed at

2022-06-28 00:43:04.289102

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: agm004635784).

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 agm004635784
data_agm004635784
_cell_length_a     7.35241
_cell_length_b     7.35241
_cell_length_c     7.43749
_cell_angle_alpha  102.77953
_cell_angle_beta   102.77953
_cell_angle_gamma  113.40775
_cell_volume       337.68783
_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 0.17064 0.82936 0.50000 1.00000
  Na2 Na 0.82936 0.17064 0.50000 1.00000
  Na3 Na 0.50000 0.50000 0.50000 1.00000
  Ce1 Ce 0.00000 0.00000 0.00000 1.00000
  Te1 Te 0.32886 0.67114 0.00000 1.00000
  Te2 Te 0.67114 0.32886 0.00000 1.00000
  Se1 Se 0.95751 0.61251 0.75412 1.00000
  Se2 Se 0.74460 0.74460 0.21298 1.00000
  Se3 Se 0.04249 0.38749 0.24588 1.00000
  Se4 Se 0.61251 0.95751 0.75412 1.00000
  Se5 Se 0.25540 0.25540 0.78702 1.00000
  Se6 Se 0.38749 0.04249 0.24588 1.00000
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