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LiDy6TmSe8

Alexandria ALEX

Alex-ID: agm078043803 · Space group: Fm-3m (#225)

Basic Information

Formula
LiDy6TmSe8
Alex-ID
agm078043803
Elements
4
Sites
16
Space group
Fm-3m (#225)
Crystal system
cubic
Volume
377.52
ų
Cell a
8.1124
Å
Cell b
8.1124
Å
Cell c
8.1124
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiDy6TmSe8
Li
1.00 · 6.3%
Dy
6.00 · 37.5%
Tm
1.00 · 6.3%
Se
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0129
eV/atom
Formation energy
-1.7296
eV/atom
Corrected total energy
-89.6054
eV
Raw total energy
-89.6054
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.3417
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6D8_7_spg216

Decomposition

Dy4TmSe5 LiDy3Se4 LiTm3Se4

Computed at

2025-01-09 17:29:33

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: agm078043803).

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 agm078043803
data_agm078043803
_cell_length_a     8.11244
_cell_length_b     8.11244
_cell_length_c     8.11244
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       377.51978
_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 0.50000 0.50000 0.50000 1.00000
  Dy1 Dy 0.50000 0.50000 0.00000 1.00000
  Dy2 Dy 0.00000 0.50000 0.50000 1.00000
  Dy3 Dy 0.50000 0.00000 0.50000 1.00000
  Dy4 Dy 0.00000 0.00000 0.50000 1.00000
  Dy5 Dy 0.50000 0.00000 0.00000 1.00000
  Dy6 Dy 0.00000 0.50000 0.00000 1.00000
  Tm1 Tm 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.25311 0.25311 0.74689 1.00000
  Se2 Se 0.74689 0.74689 0.25311 1.00000
  Se3 Se 0.74689 0.25311 0.25311 1.00000
  Se4 Se 0.25311 0.74689 0.74689 1.00000
  Se5 Se 0.25311 0.74689 0.25311 1.00000
  Se6 Se 0.74689 0.25311 0.74689 1.00000
  Se7 Se 0.25000 0.25000 0.25000 1.00000
  Se8 Se 0.75000 0.75000 0.75000 1.00000
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