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CeY2Te3

Alexandria ALEX

Alex-ID: agm034898765 · Space group: Fddd (#70)

Basic Information

Formula
CeY2Te3
Alex-ID
agm034898765
Elements
3
Sites
24
Space group
Fddd (#70)
Crystal system
orthorhombic
Volume
726.17
ų
Cell a
14.5315
Å
Cell b
13.8548
Å
Cell c
7.6528
Å
α angle
79.30
°
β angle
69.53
°
γ angle
31.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeY2Te3
Ce
4.00 · 16.7%
Y
8.00 · 33.3%
Te
12.00 · 50.0%

Energy & Stability

Energy above hull
0.0162
eV/atom
Formation energy
-1.3361
eV/atom
Corrected total energy
-145.2073
eV
Raw total energy
-145.2073
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0006
eV
DOS at Fermi level
36.2450
Total magnetisation
4.3883
μB

Additional Information

Prototype ID

AB2C3_36_spg70

Decomposition

Ce4YTe5 YTe

Computed at

2025-04-15 11:04:01

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: agm034898765).

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 agm034898765
data_agm034898765
_cell_length_a     14.53146
_cell_length_b     13.85480
_cell_length_c     7.65279
_cell_angle_alpha  79.30400
_cell_angle_beta   69.53226
_cell_angle_gamma  31.16375
_cell_volume       726.17287
_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
  Ce1 Ce 0.91665 0.91665 0.08335 1.00000
  Ce2 Ce 0.33335 0.33335 0.16665 1.00000
  Ce3 Ce 0.16665 0.16665 0.33335 1.00000
  Ce4 Ce 0.08335 0.08335 0.91665 1.00000
  Y1 Y 0.00122 0.00122 0.49878 1.00000
  Y2 Y 0.41623 0.41623 0.58377 1.00000
  Y3 Y 0.83377 0.83377 0.66623 1.00000
  Y4 Y 0.24878 0.24878 0.75122 1.00000
  Y5 Y 0.75122 0.75122 0.24878 1.00000
  Y6 Y 0.66623 0.66623 0.83377 1.00000
  Y7 Y 0.58377 0.58377 0.41623 1.00000
  Y8 Y 0.49878 0.49878 0.00122 1.00000
  Te1 Te 0.66914 0.16683 0.82396 1.00000
  Te2 Te 0.16683 0.66914 0.34007 1.00000
  Te3 Te 0.58086 0.08317 0.42604 1.00000
  Te4 Te 0.08317 0.58086 0.90993 1.00000
  Te5 Te 0.50733 0.99267 0.99267 1.00000
  Te6 Te 0.99267 0.50733 0.50733 1.00000
  Te7 Te 0.90993 0.42604 0.08317 1.00000
  Te8 Te 0.42604 0.90993 0.58086 1.00000
  Te9 Te 0.34007 0.82396 0.16683 1.00000
  Te10 Te 0.82396 0.34007 0.66914 1.00000
  Te11 Te 0.74267 0.25733 0.25733 1.00000
  Te12 Te 0.25733 0.74267 0.74267 1.00000
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