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Y(SbSe2)2

Alexandria ALEX

Alex-ID: agm096143003 · Space group: P1 (#1)

Basic Information

Formula
Y(SbSe2)2
Alex-ID
agm096143003
Elements
3
Sites
7
Space group
P1 (#1)
Crystal system
triclinic
Volume
204.60
ų
Cell a
4.4492
Å
Cell b
6.5347
Å
Cell c
7.0649
Å
α angle
88.09
°
β angle
88.00
°
γ angle
94.20
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y(SbSe2)2
Y
1.00 · 14.3%
Sb
2.00 · 28.6%
Se
4.00 · 57.1%

Energy & Stability

Energy above hull
0.2009
eV/atom
Formation energy
-0.6374
eV/atom
Corrected total energy
-33.1320
eV
Raw total energy
-33.1320
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.6289
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_111_spg111

Decomposition

Sb2Se3 Y2Se3 Sb

Computed at

2025-04-11 12:34:37

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: agm096143003).

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 agm096143003
data_agm096143003
_cell_length_a     4.44923
_cell_length_b     6.53475
_cell_length_c     7.06488
_cell_angle_alpha  88.08707
_cell_angle_beta   88.00231
_cell_angle_gamma  94.19868
_cell_volume       204.59970
_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 0.00289 0.46505 0.98960 1.00000
  Sb1 Sb 0.98874 0.96430 0.00309 1.00000
  Sb2 Sb 0.49970 0.03107 0.50018 1.00000
  Se1 Se 0.53790 0.71934 0.16425 1.00000
  Se2 Se 0.95879 0.77806 0.67375 1.00000
  Se3 Se 0.02041 0.26927 0.35806 1.00000
  Se4 Se 0.49156 0.27291 0.81108 1.00000
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