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La6PrTl5

Alexandria ALEX

Alex-ID: agm006111893 · Space group: Cmmm (#65)

Basic Information

Formula
La6PrTl5
Alex-ID
agm006111893
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
388.17
ų
Cell a
5.7175
Å
Cell b
7.7781
Å
Cell c
9.1848
Å
α angle
90.00
°
β angle
71.87
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La6PrTl5
Pr
1.00 · 8.3%
Tl
5.00 · 41.7%
La
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0499
eV/atom
Formation energy
-0.3238
eV/atom
Corrected total energy
-50.0653
eV
Raw total energy
-50.0653
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0015
eV
DOS at Fermi level
15.5968
Total magnetisation
3.2236
μB

Additional Information

Prototype ID

AB5C6_47_spg65

Decomposition

Pr5Tl3 La5Tl3 LaTl

Computed at

2023-08-30 02:24:05.028377

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: agm006111893).

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 agm006111893
data_agm006111893
_cell_length_a     5.71752
_cell_length_b     7.77812
_cell_length_c     9.18483
_cell_angle_alpha  89.99997
_cell_angle_beta   71.86556
_cell_angle_gamma  89.99991
_cell_volume       388.17464
_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 0.00000 0.00000 0.00000 1.00000
  Tl1 Tl 0.66737 0.50000 0.66527 1.00000
  Tl2 Tl 0.35073 1.00000 0.29855 1.00000
  Tl3 Tl 0.00000 0.50000 0.00000 1.00000
  Tl4 Tl 0.64927 0.00000 0.70145 1.00000
  Tl5 Tl 0.33263 0.50000 0.33473 1.00000
  La1 La 0.82543 0.75170 0.34914 1.00000
  La2 La 0.82543 0.24830 0.34914 1.00000
  La3 La 0.50000 0.27390 1.00000 1.00000
  La4 La 0.50000 0.72610 0.00000 1.00000
  La5 La 0.17457 0.75170 0.65086 1.00000
  La6 La 0.17457 0.24830 0.65086 1.00000
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