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LiY2PaSe5

Alexandria ALEX

Alex-ID: agm005152276 · Space group: Cmc2_1 (#36)

Basic Information

Formula
LiY2PaSe5
Alex-ID
agm005152276
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
430.41
ų
Cell a
4.0264
Å
Cell b
8.7397
Å
Cell c
12.5691
Å
α angle
90.00
°
β angle
90.00
°
γ angle
103.32
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiY2PaSe5
Li
2.00 · 11.1%
Y
4.00 · 22.2%
Pa
2.00 · 11.1%
Se
10.00 · 55.6%

Energy & Stability

Energy above hull
0.1588
eV/atom
Formation energy
-1.5006
eV/atom
Corrected total energy
-110.5940
eV
Raw total energy
-110.5940
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0114
eV
DOS at Fermi level
10.9946
Total magnetisation
2.5204
μB

Additional Information

Prototype ID

ABC2D5_216_spg36

Decomposition

Pa2Se3 LiYSe2 Y2Se3

Computed at

2023-01-16 02:45:10.127822

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: agm005152276).

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 agm005152276
data_agm005152276
_cell_length_a     4.02644
_cell_length_b     8.73967
_cell_length_c     12.56907
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  103.31792
_cell_volume       430.40763
_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
  Li1 Li 0.52072 0.04144 0.97018 1.00000
  Li2 Li 0.47928 0.95856 0.47018 1.00000
  Y1 Y 0.87124 0.74247 0.79088 1.00000
  Y2 Y 0.10711 0.21421 0.68893 1.00000
  Y3 Y 0.12876 0.25753 0.29088 1.00000
  Y4 Y 0.89289 0.78579 0.18893 1.00000
  Pa1 Pa 0.79846 0.59692 0.50560 1.00000
  Pa2 Pa 0.20154 0.40308 0.00560 1.00000
  Se1 Se 0.36815 0.73629 0.00466 1.00000
  Se2 Se 0.68778 0.37555 0.84265 1.00000
  Se3 Se 0.49652 0.99304 0.78023 1.00000
  Se4 Se 0.28469 0.56938 0.66900 1.00000
  Se5 Se 0.95173 0.90346 0.57184 1.00000
  Se6 Se 0.63185 0.26371 0.50466 1.00000
  Se7 Se 0.31222 0.62445 0.34265 1.00000
  Se8 Se 0.50348 0.00696 0.28023 1.00000
  Se9 Se 0.71531 0.43062 0.16900 1.00000
  Se10 Se 0.04827 0.09654 0.07184 1.00000
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