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Y(LuSe2)2

Alexandria ALEX

Alex-ID: agm078875652 · Space group: Imma (#74)

Basic Information

Formula
Y(LuSe2)2
Alex-ID
agm078875652
Elements
3
Sites
14
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
365.84
ų
Cell a
8.0051
Å
Cell b
8.0051
Å
Cell c
8.0051
Å
α angle
119.77
°
β angle
119.08
°
γ angle
91.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y(LuSe2)2
Y
2.00 · 14.3%
Lu
4.00 · 28.6%
Se
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0011
eV/atom
Formation energy
-1.8431
eV/atom
Corrected total energy
-84.7385
eV
Raw total energy
-84.7385
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
4.2800
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2C4_54_spg74

Decomposition

Y5Se6 Lu3Se4 Lu2Se3

Computed at

2025-01-10 05:18:47

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: agm078875652).

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 agm078875652
data_agm078875652
_cell_length_a     8.00514
_cell_length_b     8.00514
_cell_length_c     8.00514
_cell_angle_alpha  119.76517
_cell_angle_beta   119.07584
_cell_angle_gamma  91.00770
_cell_volume       365.83736
_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 0.50000 1.00000
  Y2 Y 0.00000 0.00000 0.00000 1.00000
  Lu1 Lu 0.00000 0.50000 0.50000 1.00000
  Lu2 Lu 0.50000 0.50000 0.00000 1.00000
  Lu3 Lu 0.50000 0.00000 0.00000 1.00000
  Lu4 Lu 0.50000 0.50000 0.50000 1.00000
  Se1 Se 0.25360 0.74737 0.50623 1.00000
  Se2 Se 0.74640 0.25263 0.49377 1.00000
  Se3 Se 0.74114 0.74737 0.99377 1.00000
  Se4 Se 0.25886 0.25263 0.00623 1.00000
  Se5 Se 0.75406 0.25938 0.00532 1.00000
  Se6 Se 0.24594 0.74062 0.99468 1.00000
  Se7 Se 0.75406 0.74874 0.49468 1.00000
  Se8 Se 0.24594 0.25126 0.50532 1.00000
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