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Li(Dy3Te4)2

Alexandria ALEX

Alex-ID: agm005997658 · Space group: Fm-3m (#225)

Basic Information

Formula
Li(Dy3Te4)2
Alex-ID
agm005997658
Elements
3
Sites
15
Space group
Fm-3m (#225)
Crystal system
cubic
Volume
461.45
ų
Cell a
8.6739
Å
Cell b
8.6739
Å
Cell c
8.6739
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li(Dy3Te4)2
Li
1.00 · 6.7%
Dy
6.00 · 40.0%
Te
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0419
eV/atom
Formation energy
-1.3245
eV/atom
Corrected total energy
-74.5367
eV
Raw total energy
-74.5367
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.3347
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_4_spg225

Decomposition

LiDyTe2 Dy5Te6

Computed at

2023-08-31 07:12:08.515648

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: agm005997658).

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 agm005997658
data_agm005997658
_cell_length_a     8.67388
_cell_length_b     8.67388
_cell_length_c     8.67388
_cell_angle_alpha  60.00001
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       461.45126
_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 0.00000 0.00000 0.00000 1.00000
  Dy1 Dy 0.00000 0.50000 0.50000 1.00000
  Dy2 Dy 0.50000 0.00000 0.00000 1.00000
  Dy3 Dy 0.50000 0.50000 0.00000 1.00000
  Dy4 Dy 0.00000 0.00000 0.50000 1.00000
  Dy5 Dy 0.00000 0.50000 0.00000 1.00000
  Dy6 Dy 0.50000 0.00000 0.50000 1.00000
  Te1 Te 0.75000 0.75000 0.75000 1.00000
  Te2 Te 0.25000 0.25000 0.25000 1.00000
  Te3 Te 0.75072 0.24928 0.24928 1.00000
  Te4 Te 0.24928 0.75072 0.75072 1.00000
  Te5 Te 0.24928 0.24928 0.75072 1.00000
  Te6 Te 0.75072 0.75072 0.24928 1.00000
  Te7 Te 0.75072 0.24928 0.75072 1.00000
  Te8 Te 0.24928 0.75072 0.24928 1.00000
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