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LiNd2YSe5

Alexandria ALEX

Alex-ID: agm005152259 · Space group: Cmc2_1 (#36)

Basic Information

Formula
LiNd2YSe5
Alex-ID
agm005152259
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
447.73
ų
Cell a
4.1463
Å
Cell b
8.9013
Å
Cell c
12.4742
Å
α angle
90.00
°
β angle
90.00
°
γ angle
103.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiNd2YSe5
Li
2.00 · 11.1%
Nd
4.00 · 22.2%
Y
2.00 · 11.1%
Se
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0598
eV/atom
Formation energy
-1.7511
eV/atom
Corrected total energy
-102.2685
eV
Raw total energy
-102.2685
eV

Electronic Structure

Indirect band gap
0.9593
eV
Direct band gap
0.9593
eV
DOS at Fermi level
-0.0340
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_220_spg36

Decomposition

LiYSe2 Nd2Se3

Computed at

2023-01-16 02:40:55.903611

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: agm005152259).

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 agm005152259
data_agm005152259
_cell_length_a     4.14630
_cell_length_b     8.90130
_cell_length_c     12.47422
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  103.46810
_cell_volume       447.73074
_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 0.51385 0.02771 0.98150 1.00000
  Li2 Li 0.48615 0.97229 0.48150 1.00000
  Nd1 Nd 0.87497 0.74995 0.79680 1.00000
  Nd2 Nd 0.10776 0.21551 0.68535 1.00000
  Nd3 Nd 0.12503 0.25005 0.29680 1.00000
  Nd4 Nd 0.89224 0.78449 0.18535 1.00000
  Y1 Y 0.80336 0.60672 0.50243 1.00000
  Y2 Y 0.19664 0.39328 0.00243 1.00000
  Se1 Se 0.36211 0.72421 0.99773 1.00000
  Se2 Se 0.69253 0.38506 0.84289 1.00000
  Se3 Se 0.50065 0.00129 0.78427 1.00000
  Se4 Se 0.28556 0.57112 0.66122 1.00000
  Se5 Se 0.95322 0.90645 0.57178 1.00000
  Se6 Se 0.63789 0.27579 0.49773 1.00000
  Se7 Se 0.30747 0.61494 0.34289 1.00000
  Se8 Se 0.49935 0.99871 0.28427 1.00000
  Se9 Se 0.71444 0.42888 0.16122 1.00000
  Se10 Se 0.04678 0.09355 0.07178 1.00000
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