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LiYTh2Se5

Alexandria ALEX

Alex-ID: agm005152269 · Space group: Cmc2_1 (#36)

Basic Information

Formula
LiYTh2Se5
Alex-ID
agm005152269
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
438.15
ų
Cell a
4.0418
Å
Cell b
8.8666
Å
Cell c
12.5567
Å
α angle
90.00
°
β angle
90.00
°
γ angle
103.17
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiYTh2Se5
Li
2.00 · 11.1%
Y
2.00 · 11.1%
Th
4.00 · 22.2%
Se
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0991
eV/atom
Formation energy
-1.6040
eV/atom
Corrected total energy
-110.2205
eV
Raw total energy
-110.2205
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0843
eV
DOS at Fermi level
10.1721
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

ABC2D5_220_spg36

Decomposition

Th2Se3 LiYSe2

Computed at

2023-01-16 02:46:42.989275

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: agm005152269).

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 agm005152269
data_agm005152269
_cell_length_a     4.04175
_cell_length_b     8.86663
_cell_length_c     12.55670
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  103.17459
_cell_volume       438.14721
_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 0.50914 0.01827 0.98270 1.00000
  Li2 Li 0.49086 0.98173 0.48270 1.00000
  Y1 Y 0.80553 0.61105 0.50010 1.00000
  Y2 Y 0.19447 0.38895 0.00010 1.00000
  Th1 Th 0.87148 0.74296 0.79833 1.00000
  Th2 Th 0.11045 0.22091 0.68152 1.00000
  Th3 Th 0.12852 0.25704 0.29833 1.00000
  Th4 Th 0.88955 0.77909 0.18152 1.00000
  Se1 Se 0.36036 0.72072 0.99803 1.00000
  Se2 Se 0.69228 0.38457 0.83897 1.00000
  Se3 Se 0.50064 0.00129 0.78828 1.00000
  Se4 Se 0.28869 0.57738 0.66068 1.00000
  Se5 Se 0.95607 0.91215 0.57535 1.00000
  Se6 Se 0.63964 0.27928 0.49803 1.00000
  Se7 Se 0.30772 0.61543 0.33897 1.00000
  Se8 Se 0.49936 0.99871 0.28828 1.00000
  Se9 Se 0.71131 0.42262 0.16068 1.00000
  Se10 Se 0.04393 0.08785 0.07535 1.00000
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