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LiPr2DySe5

Alexandria ALEX

Alex-ID: agm005156777 · Space group: Cmc2_1 (#36)

Basic Information

Formula
LiPr2DySe5
Alex-ID
agm005156777
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
452.64
ų
Cell a
4.1659
Å
Cell b
8.9364
Å
Cell c
12.5031
Å
α angle
90.00
°
β angle
90.00
°
γ angle
103.48
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiPr2DySe5
Li
2.00 · 11.1%
Pr
4.00 · 22.2%
Dy
2.00 · 11.1%
Se
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0498
eV/atom
Formation energy
-1.7579
eV/atom
Corrected total energy
-98.7191
eV
Raw total energy
-98.7191
eV

Electronic Structure

Indirect band gap
0.9515
eV
Direct band gap
0.9515
eV
DOS at Fermi level
-0.0410
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_220_spg36

Decomposition

LiDySe2 Pr2Se3

Computed at

2023-01-09 16:49:18.866236

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: agm005156777).

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 agm005156777
data_agm005156777
_cell_length_a     4.16586
_cell_length_b     8.93640
_cell_length_c     12.50311
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  103.47871
_cell_volume       452.64294
_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 0.51393 0.02787 0.98155 1.00000
  Li2 Li 0.48607 0.97213 0.48155 1.00000
  Pr1 Pr 0.87491 0.74983 0.79749 1.00000
  Pr2 Pr 0.10801 0.21603 0.68550 1.00000
  Pr3 Pr 0.12509 0.25017 0.29749 1.00000
  Pr4 Pr 0.89199 0.78397 0.18550 1.00000
  Dy1 Dy 0.80330 0.60661 0.50257 1.00000
  Dy2 Dy 0.19670 0.39339 0.00257 1.00000
  Se1 Se 0.36166 0.72331 0.99772 1.00000
  Se2 Se 0.69248 0.38495 0.84414 1.00000
  Se3 Se 0.50065 0.00130 0.78422 1.00000
  Se4 Se 0.28595 0.57190 0.66008 1.00000
  Se5 Se 0.95293 0.90586 0.57069 1.00000
  Se6 Se 0.63834 0.27669 0.49772 1.00000
  Se7 Se 0.30752 0.61505 0.34414 1.00000
  Se8 Se 0.49935 0.99870 0.28422 1.00000
  Se9 Se 0.71405 0.42810 0.16008 1.00000
  Se10 Se 0.04707 0.09414 0.07069 1.00000
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