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La2TlPd6

Alexandria ALEX

Alex-ID: agm005753491 · Space group: C2/m (#12)

Basic Information

Formula
La2TlPd6
Alex-ID
agm005753491
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
187.12
ų
Cell a
5.8073
Å
Cell b
5.7901
Å
Cell c
6.6039
Å
α angle
78.69
°
β angle
90.00
°
γ angle
120.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2TlPd6
La
2.00 · 22.2%
Tl
1.00 · 11.1%
Pd
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0978
eV/atom
Formation energy
-0.6423
eV/atom
Corrected total energy
-49.1589
eV
Raw total energy
-49.1589
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.0226
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_724_spg12

Decomposition

La8TlPd24 Tl

Computed at

2023-07-09 04:22:30.955704

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: agm005753491).

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 agm005753491
data_agm005753491
_cell_length_a     5.80729
_cell_length_b     5.79012
_cell_length_c     6.60392
_cell_angle_alpha  78.69047
_cell_angle_beta   90.00000
_cell_angle_gamma  120.09816
_cell_volume       187.11523
_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 0.63823 0.27645 0.19287 1.00000
  La2 La 0.36177 0.72355 0.80713 1.00000
  Tl1 Tl 0.00000 0.00000 0.00000 1.00000
  Pd1 Pd 0.87292 0.27123 0.67125 1.00000
  Pd2 Pd 0.87760 0.75521 0.67577 1.00000
  Pd3 Pd 0.39832 0.27123 0.67125 1.00000
  Pd4 Pd 0.12708 0.72877 0.32875 1.00000
  Pd5 Pd 0.12240 0.24479 0.32423 1.00000
  Pd6 Pd 0.60168 0.72877 0.32875 1.00000
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