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Na2(CeTe2)3

Alexandria ALEX

Alex-ID: agm005603908 · Space group: C2/m (#12)

Basic Information

Formula
Na2(CeTe2)3
Alex-ID
agm005603908
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
401.50
ų
Cell a
7.8798
Å
Cell b
7.8794
Å
Cell c
7.9122
Å
α angle
80.48
°
β angle
70.69
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2(CeTe2)3
Na
2.00 · 18.2%
Ce
3.00 · 27.3%
Te
6.00 · 54.5%

Energy & Stability

Energy above hull
0.0083
eV/atom
Formation energy
-1.2424
eV/atom
Corrected total energy
-52.9559
eV
Raw total energy
-52.9559
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0013
eV
DOS at Fermi level
14.0660
Total magnetisation
2.0088
μB

Additional Information

Prototype ID

A2B3C6_107_spg12

Decomposition

NaCeTe2 CeTe2

Computed at

2023-06-12 16:48:30.612562

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: agm005603908).

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 agm005603908
data_agm005603908
_cell_length_a     7.87984
_cell_length_b     7.87943
_cell_length_c     7.91221
_cell_angle_alpha  80.48328
_cell_angle_beta   70.69154
_cell_angle_gamma  59.99828
_cell_volume       401.50473
_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 0.16721 0.66559 0.50000 1.00000
  Na2 Na 0.83279 0.33441 0.50000 1.00000
  Ce1 Ce 0.00000 0.00000 0.00000 1.00000
  Ce2 Ce 0.33396 0.33209 0.00000 1.00000
  Ce3 Ce 0.66604 0.66791 1.00000 1.00000
  Te1 Te 0.41120 0.66639 0.76555 1.00000
  Te2 Te 0.74524 0.00000 0.76424 1.00000
  Te3 Te 0.07759 0.33361 0.76555 1.00000
  Te4 Te 0.25476 1.00000 0.23576 1.00000
  Te5 Te 0.58880 0.33361 0.23445 1.00000
  Te6 Te 0.92241 0.66639 0.23445 1.00000
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