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LaPr4Tl3

Alexandria ALEX

Alex-ID: agm005963462 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
LaPr4Tl3
Alex-ID
agm005963462
Elements
3
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
257.05
ų
Cell a
5.5812
Å
Cell b
5.5812
Å
Cell c
10.0587
Å
α angle
73.89
°
β angle
73.89
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaPr4Tl3
Pr
4.00 · 50.0%
Tl
3.00 · 37.5%
La
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0709
eV/atom
Formation energy
-0.2536
eV/atom
Corrected total energy
-33.1912
eV
Raw total energy
-33.1912
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0071
eV
DOS at Fermi level
11.1769
Total magnetisation
1.8624
μB

Additional Information

Prototype ID

AB3C4_88_spg166

Decomposition

Pr5Tl3 La5Tl3

Computed at

2023-09-28 12:24:31.659368

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: agm005963462).

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 agm005963462
data_agm005963462
_cell_length_a     5.58119
_cell_length_b     5.58119
_cell_length_c     10.05869
_cell_angle_alpha  73.89302
_cell_angle_beta   73.89302
_cell_angle_gamma  60.00000
_cell_volume       257.04742
_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
  Pr1 Pr 0.86706 0.86706 0.39883 1.00000
  Pr2 Pr 0.38867 0.38867 0.83400 1.00000
  Pr3 Pr 0.13294 0.13294 0.60117 1.00000
  Pr4 Pr 0.61133 0.61133 0.16600 1.00000
  Tl1 Tl 0.26445 0.26445 0.20665 1.00000
  Tl2 Tl 0.73555 0.73555 0.79335 1.00000
  Tl3 Tl 0.50000 0.50000 0.50000 1.00000
  La1 La 0.00000 0.00000 0.00000 1.00000
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