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Na2CeTe3

Alexandria ALEX

Alex-ID: agm040843096 · Space group: Immm (#71)

Basic Information

Formula
Na2CeTe3
Alex-ID
agm040843096
Elements
3
Sites
6
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
195.78
ų
Cell a
7.8868
Å
Cell b
7.8868
Å
Cell c
7.8868
Å
α angle
146.50
°
β angle
133.17
°
γ angle
58.80
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2CeTe3
Na
2.00 · 33.3%
Ce
1.00 · 16.7%
Te
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0213
eV/atom
Formation energy
-1.0898
eV/atom
Corrected total energy
-24.5356
eV
Raw total energy
-24.5356
eV

Electronic Structure

Indirect band gap
0.2414
eV
Direct band gap
0.2428
eV
DOS at Fermi level
0.2340
Total magnetisation
0.1202
μB

Additional Information

Prototype ID

AB2C3_4_spg71

Decomposition

Na2CeTe3

Computed at

2025-04-13 16:55:24

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: agm040843096).

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 agm040843096
data_agm040843096
_cell_length_a     7.88685
_cell_length_b     7.88685
_cell_length_c     7.88685
_cell_angle_alpha  146.50463
_cell_angle_beta   133.16871
_cell_angle_gamma  58.79649
_cell_volume       195.77555
_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 0.16830 0.66830 0.50000 1.00000
  Na2 Na 0.83170 0.33170 0.50000 1.00000
  Ce1 Ce 0.50000 0.00000 0.50000 1.00000
  Te1 Te 0.34666 0.34666 0.00000 1.00000
  Te2 Te 0.00000 0.00000 0.00000 1.00000
  Te3 Te 0.65334 0.65334 0.00000 1.00000
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