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La5(PrTl)3

Alexandria ALEX

Alex-ID: agm005684807 · Space group: P1 (#1)

Basic Information

Formula
La5(PrTl)3
Alex-ID
agm005684807
Elements
3
Sites
11
Space group
P1 (#1)
Crystal system
triclinic
Volume
379.13
ų
Cell a
3.7644
Å
Cell b
11.1806
Å
Cell c
9.8849
Å
α angle
106.74
°
β angle
101.90
°
γ angle
99.14
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La5(PrTl)3
La
5.00 · 45.5%
Pr
3.00 · 27.3%
Tl
3.00 · 27.3%

Energy & Stability

Energy above hull
0.0982
eV/atom
Formation energy
-0.1599
eV/atom
Corrected total energy
-47.8465
eV
Raw total energy
-47.8465
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.8948
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C5_84_spg44

Decomposition

La5Tl3 Pr

Computed at

2023-06-24 18:06:22.548814

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: agm005684807).

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 agm005684807
data_agm005684807
_cell_length_a     3.76441
_cell_length_b     11.18064
_cell_length_c     9.88488
_cell_angle_alpha  106.74248
_cell_angle_beta   101.89564
_cell_angle_gamma  99.13688
_cell_volume       379.13403
_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 0.43479 0.62420 0.31646 1.00000
  La2 La 0.38505 0.24516 0.59077 1.00000
  La3 La 0.59403 0.38662 0.00387 1.00000
  La4 La 0.62167 0.63350 0.69271 1.00000
  La5 La 0.61034 0.96021 0.35302 1.00000
  Pr1 Pr 0.39168 0.89504 0.96020 1.00000
  Pr2 Pr 0.13718 0.18645 0.19635 1.00000
  Pr3 Pr 0.90690 0.09525 0.80774 1.00000
  Tl1 Tl 0.85764 0.70299 0.07251 1.00000
  Tl2 Tl 0.18416 0.85361 0.58763 1.00000
  Tl3 Tl 0.87656 0.41697 0.41874 1.00000
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