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La2Pr6Tl

Alexandria ALEX

Alex-ID: agm005680856 · Space group: C2/c (#15)

Basic Information

Formula
La2Pr6Tl
Alex-ID
agm005680856
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
635.51
ų
Cell a
11.6550
Å
Cell b
6.1094
Å
Cell c
11.6550
Å
α angle
98.62
°
β angle
50.95
°
γ angle
98.62
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2Pr6Tl
La
4.00 · 22.2%
Pr
12.00 · 66.7%
Tl
2.00 · 11.1%

Energy & Stability

Energy above hull
0.1180
eV/atom
Formation energy
0.0121
eV/atom
Corrected total energy
-81.6321
eV
Raw total energy
-81.6321
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0089
eV
DOS at Fermi level
27.9600
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_2759_spg15

Decomposition

La3Tl La5Tl3 Pr

Computed at

2023-07-08 09:34:43.143287

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: agm005680856).

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 agm005680856
data_agm005680856
_cell_length_a     11.65497
_cell_length_b     6.10935
_cell_length_c     11.65497
_cell_angle_alpha  98.62311
_cell_angle_beta   50.94719
_cell_angle_gamma  98.62312
_cell_volume       635.50979
_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 0.17093 0.52308 0.33187 1.00000
  La2 La 0.66813 0.97692 0.82907 1.00000
  La3 La 0.82907 0.47692 0.66813 1.00000
  La4 La 0.33187 0.02308 0.17093 1.00000
  Pr1 Pr 0.34955 0.56883 0.50578 1.00000
  Pr2 Pr 0.49422 0.93117 0.65045 1.00000
  Pr3 Pr 0.65045 0.43117 0.49422 1.00000
  Pr4 Pr 0.50578 0.06883 0.34955 1.00000
  Pr5 Pr 0.08943 0.05287 0.58703 1.00000
  Pr6 Pr 0.41297 0.44713 0.91057 1.00000
  Pr7 Pr 0.91057 0.94713 0.41297 1.00000
  Pr8 Pr 0.58703 0.55287 0.08943 1.00000
  Pr9 Pr 0.15444 0.87765 0.00186 1.00000
  Pr10 Pr 0.99814 0.62235 0.84556 1.00000
  Pr11 Pr 0.84556 0.12235 0.99814 1.00000
  Pr12 Pr 0.00186 0.37765 0.15444 1.00000
  Tl1 Tl 0.77115 0.75000 0.22885 1.00000
  Tl2 Tl 0.22885 0.25000 0.77115 1.00000
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