Navigation

HEAS Data Platform · Materials Science Database

CeYTe2

Alexandria ALEX

Alex-ID: agm034752421 · Space group: C2/m (#12)

Basic Information

Formula
CeYTe2
Alex-ID
agm034752421
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
368.18
ų
Cell a
9.8864
Å
Cell b
9.8864
Å
Cell c
8.9138
Å
α angle
77.58
°
β angle
102.42
°
γ angle
154.33
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeYTe2
Ce
3.00 · 25.0%
Y
3.00 · 25.0%
Te
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0061
eV/atom
Formation energy
-1.3491
eV/atom
Corrected total energy
-72.2305
eV
Raw total energy
-72.2305
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0010
eV
DOS at Fermi level
23.8461
Total magnetisation
3.5030
μB

Additional Information

Prototype ID

ABC2_11079_spg12

Decomposition

Ce4YTe5 YTe

Computed at

2025-01-22 05:13:34

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: agm034752421).

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 agm034752421
data_agm034752421
_cell_length_a     9.88639
_cell_length_b     9.88639
_cell_length_c     8.91377
_cell_angle_alpha  77.58489
_cell_angle_beta   102.41511
_cell_angle_gamma  154.32510
_cell_volume       368.18494
_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 0.50000 0.50000 0.00000 1.00000
  Ce2 Ce 0.83544 0.16456 0.16477 1.00000
  Ce3 Ce 0.16456 0.83544 0.83523 1.00000
  Y1 Y 0.16814 0.83186 0.33206 1.00000
  Y2 Y 0.83186 0.16814 0.66794 1.00000
  Y3 Y 0.50000 0.50000 0.50000 1.00000
  Te1 Te 0.66604 0.33396 0.57663 1.00000
  Te2 Te 0.33221 0.66779 0.90841 1.00000
  Te3 Te 0.33396 0.66604 0.42337 1.00000
  Te4 Te 0.99581 0.00419 0.74043 1.00000
  Te5 Te 0.00419 0.99581 0.25957 1.00000
  Te6 Te 0.66779 0.33221 0.09159 1.00000
Get direct link