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Y(GaSe2)2

Alexandria ALEX

Alex-ID: agm002276232 · Space group: I422 (#97)

Basic Information

Formula
Y(GaSe2)2
Alex-ID
agm002276232
Elements
3
Sites
7
Space group
I422 (#97)
Crystal system
tetragonal
Volume
169.78
ų
Cell a
6.4558
Å
Cell b
6.0580
Å
Cell c
6.0579
Å
α angle
73.53
°
β angle
57.84
°
γ angle
57.84
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y(GaSe2)2
Y
1.00 · 14.3%
Ga
2.00 · 28.6%
Se
4.00 · 57.1%

Energy & Stability

Energy above hull
0.2136
eV/atom
Formation energy
-0.8440
eV/atom
Corrected total energy
-32.3922
eV
Raw total energy
-32.3922
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.3634
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_28_spg97

Decomposition

Ga7Se10 Y2Se3 GaSe

Computed at

2018-12-26 07:58:40

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: agm002276232).

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 agm002276232
data_agm002276232
_cell_length_a     6.45575
_cell_length_b     6.05802
_cell_length_c     6.05791
_cell_angle_alpha  73.53180
_cell_angle_beta   57.83706
_cell_angle_gamma  57.83561
_cell_volume       169.77986
_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 0.75005 0.00001 0.99995 1.00000
  Ga1 Ga 0.24998 0.49980 0.50019 1.00000
  Ga2 Ga 0.74998 0.50034 0.49965 1.00000
  Se1 Se 0.81235 0.49980 0.87505 1.00000
  Se2 Se 0.68763 0.12494 0.50017 1.00000
  Se3 Se 0.31235 0.87512 0.49997 1.00000
  Se4 Se 0.18764 0.49998 0.12487 1.00000
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