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Ce3YSe6

Alexandria ALEX

Alex-ID: agm003579822 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula
Ce3YSe6
Alex-ID
agm003579822
Elements
3
Sites
20
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
579.44
ų
Cell a
7.0460
Å
Cell b
7.7915
Å
Cell c
10.5560
Å
α angle
90.00
°
β angle
90.91
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce3YSe6
Ce
6.00 · 30.0%
Y
2.00 · 10.0%
Se
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0765
eV/atom
Formation energy
-1.7771
eV/atom
Corrected total energy
-125.9578
eV
Raw total energy
-125.9578
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0018
eV
DOS at Fermi level
39.1923
Total magnetisation
6.0060
μB

Additional Information

Prototype ID

AB3C6_308_spg14

Decomposition

Ce2Se3 Y2Se3

Computed at

2022-04-01 20:43:33.336461

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: agm003579822).

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 agm003579822
data_agm003579822
_cell_length_a     7.04596
_cell_length_b     7.79146
_cell_length_c     10.55604
_cell_angle_alpha  90.00000
_cell_angle_beta   90.90508
_cell_angle_gamma  90.00000
_cell_volume       579.43625
_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 0.54317 0.89663 0.74777 1.00000
  Ce2 Ce 0.50000 0.50000 0.00000 1.00000
  Ce3 Ce 0.45683 0.10337 0.25223 1.00000
  Ce4 Ce 0.04317 0.60337 0.24777 1.00000
  Ce5 Ce 0.00000 0.00000 0.50000 1.00000
  Ce6 Ce 0.95683 0.39663 0.75223 1.00000
  Y1 Y 0.50000 0.50000 0.50000 1.00000
  Y2 Y 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.67452 0.18063 0.92106 1.00000
  Se2 Se 0.66821 0.18472 0.57662 1.00000
  Se3 Se 0.65765 0.43939 0.25455 1.00000
  Se4 Se 0.34235 0.56061 0.74545 1.00000
  Se5 Se 0.33179 0.81528 0.42338 1.00000
  Se6 Se 0.32548 0.81937 0.07894 1.00000
  Se7 Se 0.17452 0.31937 0.42106 1.00000
  Se8 Se 0.16821 0.31528 0.07662 1.00000
  Se9 Se 0.15765 0.06061 0.75455 1.00000
  Se10 Se 0.84235 0.93939 0.24545 1.00000
  Se11 Se 0.83179 0.68472 0.92338 1.00000
  Se12 Se 0.82548 0.68063 0.57894 1.00000
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