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CeY3Se4

Alexandria ALEX

Alex-ID: agm006011111 · Space group: P2/c (#13)

Basic Information

Formula
CeY3Se4
Alex-ID
agm006011111
Elements
3
Sites
16
Space group
P2/c (#13)
Crystal system
monoclinic
Volume
394.87
ų
Cell a
7.1268
Å
Cell b
7.1642
Å
Cell c
8.1952
Å
α angle
90.00
°
β angle
90.00
°
γ angle
109.32
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeY3Se4
Y
6.00 · 37.5%
Se
8.00 · 50.0%
Ce
2.00 · 12.5%

Energy & Stability

Energy above hull
0.0079
eV/atom
Formation energy
-1.7825
eV/atom
Corrected total energy
-107.0913
eV
Raw total energy
-107.0913
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0017
eV
DOS at Fermi level
17.4264
Total magnetisation
2.2177
μB

Additional Information

Prototype ID

AB3C4_13_spg13

Decomposition

CeY4Se5 Ce2Y3Se5

Computed at

2023-10-05 14:43:14.244693

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: agm006011111).

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 agm006011111
data_agm006011111
_cell_length_a     7.12680
_cell_length_b     7.16421
_cell_length_c     8.19524
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  109.31869
_cell_volume       394.87095
_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
  Y1 Y 0.75000 0.00000 0.37129 1.00000
  Y2 Y 0.25000 0.00000 0.62871 1.00000
  Y3 Y 0.75000 0.50000 0.62616 1.00000
  Y4 Y 0.75000 0.50000 0.12418 1.00000
  Y5 Y 0.25000 0.50000 0.37384 1.00000
  Y6 Y 0.25000 0.50000 0.87582 1.00000
  Se1 Se 0.00299 0.25227 0.62087 1.00000
  Se2 Se 0.50048 0.25796 0.87137 1.00000
  Se3 Se 0.50299 0.25227 0.37913 1.00000
  Se4 Se 0.00048 0.25796 0.12863 1.00000
  Se5 Se 0.99952 0.74204 0.87137 1.00000
  Se6 Se 0.49701 0.74773 0.62087 1.00000
  Se7 Se 0.49952 0.74204 0.12863 1.00000
  Se8 Se 0.99701 0.74773 0.37913 1.00000
  Ce1 Ce 0.75000 0.00000 0.87714 1.00000
  Ce2 Ce 0.25000 0.00000 0.12286 1.00000
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