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YSe2

Alexandria ALEX

Alex-ID: agm005509830 · Space group: P6_3/mmc (#194)

Basic Information

Formula
YSe2
Alex-ID
agm005509830
Elements
2
Sites
12
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
369.49
ų
Cell a
5.4815
Å
Cell b
5.4815
Å
Cell c
14.1997
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YSe2
Y
4.00 · 33.3%
Se
8.00 · 66.7%

Energy & Stability

Energy above hull
0.9274
eV/atom
Formation energy
-0.6563
eV/atom
Corrected total energy
-61.6528
eV
Raw total energy
-61.6528
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0274
eV
DOS at Fermi level
5.7995
Total magnetisation
1.7436
μB

Additional Information

Prototype ID

AB2_2017_spg194

Decomposition

Y2Se3 Se

Computed at

2023-04-29 23:48:55

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: agm005509830).

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 agm005509830
data_agm005509830
_cell_length_a     5.48149
_cell_length_b     5.48149
_cell_length_c     14.19966
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       369.49213
_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 0.33333 0.66667 0.90998 1.00000
  Y2 Y 0.66667 0.33333 0.40998 1.00000
  Y3 Y 0.66667 0.33333 0.09002 1.00000
  Y4 Y 0.33333 0.66667 0.59002 1.00000
  Se1 Se 0.00000 0.00000 0.00000 1.00000
  Se2 Se 0.00000 0.00000 0.50000 1.00000
  Se3 Se 0.83825 0.67651 0.25000 1.00000
  Se4 Se 0.16175 0.32349 0.75000 1.00000
  Se5 Se 0.32349 0.16175 0.25000 1.00000
  Se6 Se 0.83825 0.16175 0.25000 1.00000
  Se7 Se 0.16175 0.83825 0.75000 1.00000
  Se8 Se 0.67651 0.83825 0.75000 1.00000
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