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La(PrTl)3

Alexandria ALEX

Alex-ID: agm005974367 · Space group: P2_13 (#198)

Alexandria Database API

Basic Information

Formula
La(PrTl)3
Alex-ID
agm005974367
Elements
3
Sites
28
Space group
P2_13 (#198)
Crystal system
cubic
Volume
920.79
ų
Cell a
9.7287
Å
Cell b
9.7287
Å
Cell c
9.7287
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La(PrTl)3
La
4.00 · 14.3%
Pr
12.00 · 42.9%
Tl
12.00 · 42.9%

Energy & Stability

Energy above hull
0.0588
eV/atom
Formation energy
-0.3004
eV/atom
Corrected total energy
-113.9229
eV
Raw total energy
-113.9229
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0059
eV
DOS at Fermi level
32.7685
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3_75_spg198

Decomposition

Pr5Tl3 LaPr3Tl4 LaTl

Computed at

2023-08-06 04:10:08.935513

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: agm005974367).

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 agm005974367
data_agm005974367
_cell_length_a     9.72867
_cell_length_b     9.72867
_cell_length_c     9.72867
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       920.78932
_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 0.07398 0.57398 0.92602 1.00000
  La2 La 0.92602 0.07398 0.57398 1.00000
  La3 La 0.42602 0.42602 0.42602 1.00000
  La4 La 0.57398 0.92602 0.07398 1.00000
  Pr1 Pr 0.82328 0.32328 0.17672 1.00000
  Pr2 Pr 0.92395 0.92395 0.92395 1.00000
  Pr3 Pr 0.82338 0.67662 0.32338 1.00000
  Pr4 Pr 0.17672 0.82328 0.32328 1.00000
  Pr5 Pr 0.17662 0.17662 0.17662 1.00000
  Pr6 Pr 0.32338 0.82338 0.67662 1.00000
  Pr7 Pr 0.07605 0.42395 0.57605 1.00000
  Pr8 Pr 0.32328 0.17672 0.82328 1.00000
  Pr9 Pr 0.67662 0.32338 0.82338 1.00000
  Pr10 Pr 0.67672 0.67672 0.67672 1.00000
  Pr11 Pr 0.57605 0.07605 0.42395 1.00000
  Pr12 Pr 0.42395 0.57605 0.07605 1.00000
  Tl1 Tl 0.74746 0.62261 0.00039 1.00000
  Tl2 Tl 0.87739 0.99961 0.24746 1.00000
  Tl3 Tl 0.00039 0.74746 0.62261 1.00000
  Tl4 Tl 0.12261 0.49961 0.25254 1.00000
  Tl5 Tl 0.25254 0.12261 0.49961 1.00000
  Tl6 Tl 0.24746 0.87739 0.99961 1.00000
  Tl7 Tl 0.99961 0.24746 0.87739 1.00000
  Tl8 Tl 0.37739 0.50039 0.75254 1.00000
  Tl9 Tl 0.49961 0.25254 0.12261 1.00000
  Tl10 Tl 0.62261 0.00039 0.74746 1.00000
  Tl11 Tl 0.75254 0.37739 0.50039 1.00000
  Tl12 Tl 0.50039 0.75254 0.37739 1.00000
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