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Y4Se3O2

Alexandria ALEX

Alex-ID: agm005643348 · Space group: C2/m (#12)

Basic Information

Formula
Y4Se3O2
Alex-ID
agm005643348
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
185.17
ų
Cell a
3.8887
Å
Cell b
6.6814
Å
Cell c
7.8909
Å
α angle
73.65
°
β angle
75.74
°
γ angle
73.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y4Se3O2
Y
4.00 · 44.4%
Se
3.00 · 33.3%
O
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0829
eV/atom
Formation energy
-2.5748
eV/atom
Corrected total energy
-69.4140
eV
Raw total energy
-68.0094
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1180
eV
DOS at Fermi level
2.5536
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_33_spg2

Decomposition

YSe Y2SeO2

Computed at

2023-06-27 19:43:08.617381

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: agm005643348).

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 agm005643348
data_agm005643348
_cell_length_a     3.88873
_cell_length_b     6.68142
_cell_length_c     7.89092
_cell_angle_alpha  73.64869
_cell_angle_beta   75.73511
_cell_angle_gamma  73.08154
_cell_volume       185.17114
_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 0.31621 0.26181 0.10577 1.00000
  Y2 Y 0.68379 0.73819 0.89423 1.00000
  Y3 Y 0.11078 0.17919 0.59925 1.00000
  Y4 Y 0.88922 0.82081 0.40075 1.00000
  Se1 Se 0.38593 0.50667 0.72146 1.00000
  Se2 Se 0.00000 0.00000 0.00000 1.00000
  Se3 Se 0.61407 0.49333 0.27854 1.00000
  O1 O 0.31177 0.00757 0.36888 1.00000
  O2 O 0.68823 0.99243 0.63112 1.00000
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