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LaY7Tl4

Alexandria ALEX

Alex-ID: agm006082425 · Space group: P-1 (#2)

Basic Information

Formula
LaY7Tl4
Alex-ID
agm006082425
Elements
3
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
359.61
ų
Cell a
6.3982
Å
Cell b
8.5672
Å
Cell c
8.5913
Å
α angle
78.86
°
β angle
51.86
°
γ angle
89.55
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaY7Tl4
La
1.00 · 8.3%
Y
7.00 · 58.3%
Tl
4.00 · 33.3%

Energy & Stability

Energy above hull
0.1267
eV/atom
Formation energy
-0.1892
eV/atom
Corrected total energy
-61.9047
eV
Raw total energy
-61.9047
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
14.2345
Total magnetisation
0.6250
μB

Additional Information

Prototype ID

AB4C7_185_spg2

Decomposition

Y5Tl3 La3Tl LaY2

Computed at

2023-08-16 07:38:58.109947

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: agm006082425).

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 agm006082425
data_agm006082425
_cell_length_a     6.39822
_cell_length_b     8.56722
_cell_length_c     8.59133
_cell_angle_alpha  78.85962
_cell_angle_beta   51.86033
_cell_angle_gamma  89.54575
_cell_volume       359.60695
_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
  La1 La 0.00000 0.00000 0.00000 1.00000
  Y1 Y 0.74980 0.93945 0.51064 1.00000
  Y2 Y 0.25020 0.06055 0.48936 1.00000
  Y3 Y 0.05542 0.62558 0.29765 1.00000
  Y4 Y 0.94458 0.37442 0.70235 1.00000
  Y5 Y 0.34335 0.57602 0.80493 1.00000
  Y6 Y 0.50000 0.00000 0.00000 1.00000
  Y7 Y 0.65665 0.42398 0.19507 1.00000
  Tl1 Tl 0.53932 0.27027 0.62485 1.00000
  Tl2 Tl 0.46068 0.72973 0.37515 1.00000
  Tl3 Tl 0.84106 0.71347 0.80774 1.00000
  Tl4 Tl 0.15894 0.28653 0.19226 1.00000
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