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Ce4YTe5

Alexandria ALEX

Alex-ID: agm062734014 · Space group: C2/m (#12)

Basic Information

Formula
Ce4YTe5
Alex-ID
agm062734014
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
314.60
ų
Cell a
7.7762
Å
Cell b
7.7762
Å
Cell c
10.9805
Å
α angle
61.51
°
β angle
61.51
°
γ angle
33.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce4YTe5
Ce
4.00 · 40.0%
Y
1.00 · 10.0%
Te
5.00 · 50.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.3603
eV/atom
Corrected total energy
-59.5099
eV
Raw total energy
-59.5099
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0021
eV
DOS at Fermi level
29.0161
Total magnetisation
-4.6902
μB

Additional Information

Prototype ID

AB4C5_1052_spg12

Decomposition

Ce4YTe5

Computed at

2024-11-14 00:23:00.216933

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: agm062734014).

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 agm062734014
data_agm062734014
_cell_length_a     7.77621
_cell_length_b     7.77621
_cell_length_c     10.98053
_cell_angle_alpha  61.51200
_cell_angle_beta   61.51200
_cell_angle_gamma  33.10935
_cell_volume       314.60379
_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 0.60352 0.60352 0.59629 1.00000
  Ce2 Ce 0.19839 0.19839 0.19699 1.00000
  Ce3 Ce 0.80161 0.80161 0.80301 1.00000
  Ce4 Ce 0.39648 0.39648 0.40371 1.00000
  Y1 Y 0.00000 0.00000 0.00000 1.00000
  Te1 Te 0.19721 0.19721 0.70761 1.00000
  Te2 Te 0.80279 0.80279 0.29239 1.00000
  Te3 Te 0.40530 0.40530 0.90156 1.00000
  Te4 Te 0.00000 0.00000 0.50000 1.00000
  Te5 Te 0.59470 0.59470 0.09844 1.00000
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