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Y2Se3

Alexandria ALEX

Alex-ID: agm005505673 · Space group: Fdd2 (#43)

Basic Information

Formula
Y2Se3
Alex-ID
agm005505673
Elements
2
Sites
10
Space group
Fdd2 (#43)
Crystal system
orthorhombic
Volume
312.42
ų
Cell a
8.6844
Å
Cell b
7.4484
Å
Cell c
7.3668
Å
α angle
71.77
°
β angle
54.55
°
γ angle
53.68
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y2Se3
Y
4.00 · 40.0%
Se
6.00 · 60.0%

Energy & Stability

Energy above hull
0.1091
eV/atom
Formation energy
-1.7914
eV/atom
Corrected total energy
-64.7096
eV
Raw total energy
-64.7096
eV

Electronic Structure

Indirect band gap
1.3579
eV
Direct band gap
1.3579
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3_10_spg43

Decomposition

Y2Se3

Computed at

2023-03-20 12:53:54.075052

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: agm005505673).

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 agm005505673
data_agm005505673
_cell_length_a     8.68438
_cell_length_b     7.44836
_cell_length_c     7.36682
_cell_angle_alpha  71.77060
_cell_angle_beta   54.55054
_cell_angle_gamma  53.67886
_cell_volume       312.42187
_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 0.61300 0.17787 0.97699 1.00000
  Y2 Y 0.23214 0.97699 0.17787 1.00000
  Y3 Y 0.27301 0.01786 0.63700 1.00000
  Y4 Y 0.07213 0.63700 0.01786 1.00000
  Se1 Se 0.62255 0.77906 0.20844 1.00000
  Se2 Se 0.38994 0.20844 0.77906 1.00000
  Se3 Se 0.04156 0.86006 0.62745 1.00000
  Se4 Se 0.47094 0.62745 0.86006 1.00000
  Se5 Se 0.14236 0.35764 0.35764 1.00000
  Se6 Se 0.89236 0.10764 0.10764 1.00000
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