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La3YTl3

Alexandria ALEX

Alex-ID: agm005969746 · Space group: P2_13 (#198)

Alexandria Database API

Basic Information

Formula
La3YTl3
Alex-ID
agm005969746
Elements
3
Sites
28
Space group
P2_13 (#198)
Crystal system
cubic
Volume
913.86
ų
Cell a
9.7042
Å
Cell b
9.7042
Å
Cell c
9.7042
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3YTl3
La
12.00 · 42.9%
Y
4.00 · 14.3%
Tl
12.00 · 42.9%

Energy & Stability

Energy above hull
0.0790
eV/atom
Formation energy
-0.3151
eV/atom
Corrected total energy
-122.2008
eV
Raw total energy
-122.2008
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0466
eV
DOS at Fermi level
29.9907
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3_75_spg198

Decomposition

La5Tl3 La2Y3Tl4 LaTl

Computed at

2023-08-07 00:24:04.223434

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: agm005969746).

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 agm005969746
data_agm005969746
_cell_length_a     9.70422
_cell_length_b     9.70422
_cell_length_c     9.70422
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       913.86481
_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 0.82975 0.32975 0.17025 1.00000
  La2 La 0.93162 0.93162 0.93162 1.00000
  La3 La 0.82423 0.67577 0.32423 1.00000
  La4 La 0.17025 0.82975 0.32975 1.00000
  La5 La 0.17577 0.17577 0.17577 1.00000
  La6 La 0.32423 0.82423 0.67577 1.00000
  La7 La 0.06838 0.43162 0.56838 1.00000
  La8 La 0.32975 0.17025 0.82975 1.00000
  La9 La 0.67577 0.32423 0.82423 1.00000
  La10 La 0.67025 0.67025 0.67025 1.00000
  La11 La 0.56838 0.06838 0.43162 1.00000
  La12 La 0.43162 0.56838 0.06838 1.00000
  Y1 Y 0.07497 0.57497 0.92503 1.00000
  Y2 Y 0.92503 0.07497 0.57497 1.00000
  Y3 Y 0.42503 0.42503 0.42503 1.00000
  Y4 Y 0.57497 0.92503 0.07497 1.00000
  Tl1 Tl 0.75689 0.63396 0.99670 1.00000
  Tl2 Tl 0.86604 0.00330 0.25689 1.00000
  Tl3 Tl 0.99670 0.75689 0.63396 1.00000
  Tl4 Tl 0.13396 0.50330 0.24311 1.00000
  Tl5 Tl 0.24311 0.13396 0.50330 1.00000
  Tl6 Tl 0.25689 0.86604 0.00330 1.00000
  Tl7 Tl 0.00330 0.25689 0.86604 1.00000
  Tl8 Tl 0.36604 0.49670 0.74311 1.00000
  Tl9 Tl 0.50330 0.24311 0.13396 1.00000
  Tl10 Tl 0.63396 0.99670 0.75689 1.00000
  Tl11 Tl 0.74311 0.36604 0.49670 1.00000
  Tl12 Tl 0.49670 0.74311 0.36604 1.00000
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