Navigation

HEAS Data Platform · Materials Science Database

Na2CeTe4

Alexandria ALEX

Alex-ID: agm096022975 · Space group: P1 (#1)

Basic Information

Formula
Na2CeTe4
Alex-ID
agm096022975
Elements
3
Sites
7
Space group
P1 (#1)
Crystal system
triclinic
Volume
233.52
ų
Cell a
4.7041
Å
Cell b
8.5342
Å
Cell c
6.2601
Å
α angle
109.43
°
β angle
81.62
°
γ angle
87.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2CeTe4
Na
2.00 · 28.6%
Ce
1.00 · 14.3%
Te
4.00 · 57.1%

Energy & Stability

Energy above hull
0.0704
eV/atom
Formation energy
-0.8900
eV/atom
Corrected total energy
-27.3686
eV
Raw total energy
-27.3686
eV

Electronic Structure

Indirect band gap
0.1916
eV
Direct band gap
0.2135
eV
DOS at Fermi level
1.6566
Total magnetisation
0.1163
μB

Additional Information

Prototype ID

AB2C4_400_spg139

Decomposition

Na2CeTe3 CeTe3 NaTe3

Computed at

2025-04-10 23:17:36

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: agm096022975).

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 agm096022975
data_agm096022975
_cell_length_a     4.70413
_cell_length_b     8.53425
_cell_length_c     6.26008
_cell_angle_alpha  109.43061
_cell_angle_beta   81.62441
_cell_angle_gamma  87.96418
_cell_volume       233.52484
_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 0.98068 0.09376 0.07623 1.00000
  Na2 Na 0.49193 0.89981 0.50715 1.00000
  Ce1 Ce 0.02229 0.54834 0.88545 1.00000
  Te1 Te 0.50940 0.81084 0.96624 1.00000
  Te2 Te 0.05800 0.60536 0.41044 1.00000
  Te3 Te 0.94116 0.18076 0.61146 1.00000
  Te4 Te 0.49654 0.36114 0.04303 1.00000
Get direct link