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Y2Se3

Alexandria ALEX

Alex-ID: agm010194536 · Space group: R-3 (#148)

Basic Information

Formula
Y2Se3
Alex-ID
agm010194536
Elements
2
Sites
10
Space group
R-3 (#148)
Crystal system
trigonal
Volume
301.56
ų
Cell a
7.9489
Å
Cell b
7.9489
Å
Cell c
7.9489
Å
α angle
53.55
°
β angle
53.55
°
γ angle
53.55
°

Composition

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

Energy & Stability

Energy above hull
0.0217
eV/atom
Formation energy
-1.8787
eV/atom
Corrected total energy
-65.5828
eV
Raw total energy
-65.5828
eV

Electronic Structure

Indirect band gap
1.7833
eV
Direct band gap
2.1241
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3_3783_spg43

Decomposition

Y2Se3

Computed at

2024-04-23 22:44:34.198978

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: agm010194536).

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 agm010194536
data_agm010194536
_cell_length_a     7.94892
_cell_length_b     7.94892
_cell_length_c     7.94892
_cell_angle_alpha  53.55029
_cell_angle_beta   53.55029
_cell_angle_gamma  53.55029
_cell_volume       301.55923
_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 0.50000 0.50000 0.50000 1.00000
  Y2 Y 0.81702 0.81702 0.81702 1.00000
  Y3 Y 0.18298 0.18298 0.18298 1.00000
  Y4 Y 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.39295 0.10352 0.76946 1.00000
  Se2 Se 0.10352 0.76946 0.39295 1.00000
  Se3 Se 0.76946 0.39295 0.10352 1.00000
  Se4 Se 0.23054 0.60705 0.89648 1.00000
  Se5 Se 0.89648 0.23054 0.60705 1.00000
  Se6 Se 0.60705 0.89648 0.23054 1.00000
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