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YSc2Se3

Alexandria ALEX

Alex-ID: agm005642850 · Space group: Immm (#71)

Basic Information

Formula
YSc2Se3
Alex-ID
agm005642850
Elements
3
Sites
6
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
130.83
ų
Cell a
3.9547
Å
Cell b
5.5841
Å
Cell c
6.8413
Å
α angle
114.09
°
β angle
106.80
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YSc2Se3
Y
1.00 · 16.7%
Sc
2.00 · 33.3%
Se
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0369
eV/atom
Formation energy
-1.6352
eV/atom
Corrected total energy
-39.4089
eV
Raw total energy
-39.4089
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.3269
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_4_spg71

Decomposition

ScSe YSe

Computed at

2023-08-24 18:23:52.716301

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: agm005642850).

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 agm005642850
data_agm005642850
_cell_length_a     3.95467
_cell_length_b     5.58412
_cell_length_c     6.84130
_cell_angle_alpha  114.08673
_cell_angle_beta   106.79978
_cell_angle_gamma  89.99999
_cell_volume       130.82952
_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 0.00000 0.00000 1.00000
  Sc1 Sc 0.15625 0.65623 0.31245 1.00000
  Sc2 Sc 0.84375 0.34377 0.68755 1.00000
  Se1 Se 0.50000 0.50000 0.00000 1.00000
  Se2 Se 0.17772 0.17772 0.35544 1.00000
  Se3 Se 0.82228 0.82228 0.64456 1.00000
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