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Ce4YSe5O4

Alexandria ALEX

Alex-ID: agm021108601 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
Ce4YSe5O4
Alex-ID
agm021108601
Elements
4
Sites
14
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
285.61
ų
Cell a
3.9685
Å
Cell b
3.9685
Å
Cell c
18.3515
Å
α angle
83.79
°
β angle
96.21
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce4YSe5O4
Ce
4.00 · 28.6%
Y
1.00 · 7.1%
Se
5.00 · 35.7%
O
4.00 · 28.6%

Energy & Stability

Energy above hull
0.0001
eV/atom
Formation energy
-2.7691
eV/atom
Corrected total energy
-106.2522
eV
Raw total energy
-103.4430
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.8033
Total magnetisation
1.2987
μB

Additional Information

Prototype ID

AB4C4D5_1_spg139

Decomposition

CeSe2 Y2SeO2 Ce4Se3O4 CeSeO

Computed at

2024-12-30 16:39:11

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: agm021108601).

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 agm021108601
data_agm021108601
_cell_length_a     3.96848
_cell_length_b     3.96848
_cell_length_c     18.35154
_cell_angle_alpha  83.78892
_cell_angle_beta   96.21108
_cell_angle_gamma  90.00104
_cell_volume       285.61267
_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 0.31164 0.68836 0.12316 1.00000
  Ce2 Ce 0.68836 0.31164 0.87684 1.00000
  Ce3 Ce 0.11896 0.88104 0.73819 1.00000
  Ce4 Ce 0.88104 0.11896 0.26181 1.00000
  Y1 Y 0.50000 0.50000 0.50000 1.00000
  Se1 Se 0.77597 0.22403 0.05185 1.00000
  Se2 Se 0.42144 0.57856 0.34262 1.00000
  Se3 Se 0.22403 0.77597 0.94815 1.00000
  Se4 Se 0.57856 0.42144 0.65738 1.00000
  Se5 Se 0.00000 0.00000 0.50000 1.00000
  O1 O 0.15230 0.34770 0.80472 1.00000
  O2 O 0.65230 0.84770 0.80472 1.00000
  O3 O 0.84770 0.65230 0.19528 1.00000
  O4 O 0.34770 0.15230 0.19528 1.00000
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