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LiDyTl4

Alexandria ALEX

Alex-ID: agm005874480 · Space group: C2/m (#12)

Basic Information

Formula
LiDyTl4
Alex-ID
agm005874480
Elements
3
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
159.16
ų
Cell a
3.6774
Å
Cell b
6.5451
Å
Cell c
8.0760
Å
α angle
112.73
°
β angle
76.84
°
γ angle
73.68
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiDyTl4
Li
1.00 · 16.7%
Dy
1.00 · 16.7%
Tl
4.00 · 66.7%

Energy & Stability

Energy above hull
0.1114
eV/atom
Formation energy
-0.1194
eV/atom
Corrected total energy
-16.6988
eV
Raw total energy
-16.6988
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0887
eV
DOS at Fermi level
3.2820
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_1592_spg12

Decomposition

DyTl3 LiTl

Computed at

2023-07-29 00:36:16.481056

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: agm005874480).

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 agm005874480
data_agm005874480
_cell_length_a     3.67741
_cell_length_b     6.54507
_cell_length_c     8.07604
_cell_angle_alpha  112.73313
_cell_angle_beta   76.83982
_cell_angle_gamma  73.68428
_cell_volume       159.16466
_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 0.50000 0.50000 0.50000 1.00000
  Tl1 Tl 0.81045 0.53103 0.84808 1.00000
  Tl2 Tl 0.33890 0.99734 0.32486 1.00000
  Tl3 Tl 0.18955 0.46897 0.15192 1.00000
  Tl4 Tl 0.66110 0.00266 0.67514 1.00000
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