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LaDy5Tl6

Alexandria ALEX

Alex-ID: agm006111965 · Space group: Immm (#71)

Basic Information

Formula
LaDy5Tl6
Alex-ID
agm006111965
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
336.06
ų
Cell a
5.4111
Å
Cell b
9.3880
Å
Cell c
9.3880
Å
α angle
120.13
°
β angle
106.82
°
γ angle
106.82
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaDy5Tl6
Tl
6.00 · 50.0%
Dy
5.00 · 41.7%
La
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0104
eV/atom
Formation energy
-0.3491
eV/atom
Corrected total energy
-46.3329
eV
Raw total energy
-46.3329
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0030
eV
DOS at Fermi level
9.8912
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_53_spg71

Decomposition

La3Tl5 La2Dy3Tl4 DyTl

Computed at

2023-08-30 02:40:58.745769

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: agm006111965).

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 agm006111965
data_agm006111965
_cell_length_a     5.41108
_cell_length_b     9.38802
_cell_length_c     9.38802
_cell_angle_alpha  120.12883
_cell_angle_beta   106.81931
_cell_angle_gamma  106.81933
_cell_volume       336.05629
_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
  Tl1 Tl 0.25626 0.08578 0.42724 1.00000
  Tl2 Tl 0.74374 0.57276 0.91422 1.00000
  Tl3 Tl 0.76361 0.26359 0.26359 1.00000
  Tl4 Tl 0.23639 0.73641 0.73641 1.00000
  Tl5 Tl 0.25626 0.42724 0.08578 1.00000
  Tl6 Tl 0.74374 0.91422 0.57276 1.00000
  Dy1 Dy 0.50000 0.16241 0.83759 1.00000
  Dy2 Dy 0.00000 0.33193 0.66807 1.00000
  Dy3 Dy 0.50000 0.50000 0.50000 1.00000
  Dy4 Dy 1.00000 0.66807 0.33193 1.00000
  Dy5 Dy 0.50000 0.83759 0.16241 1.00000
  La1 La 0.00000 0.00000 0.00000 1.00000
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