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Ba5LaTl6

Alexandria ALEX

Alex-ID: agm006111823 · Space group: Immm (#71)

Basic Information

Formula
Ba5LaTl6
Alex-ID
agm006111823
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
457.62
ų
Cell a
6.0348
Å
Cell b
8.3584
Å
Cell c
10.4472
Å
α angle
66.43
°
β angle
72.95
°
γ angle
90.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba5LaTl6
Tl
6.00 · 50.0%
Ba
5.00 · 41.7%
La
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0092
eV/atom
Formation energy
-0.4006
eV/atom
Corrected total energy
-33.5465
eV
Raw total energy
-33.5465
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.3360
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_55_spg71

Decomposition

LaTl BaTl

Computed at

2023-08-18 21:13:36.051501

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: agm006111823).

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 agm006111823
data_agm006111823
_cell_length_a     6.03478
_cell_length_b     8.35837
_cell_length_c     10.44717
_cell_angle_alpha  66.43314
_cell_angle_beta   72.94890
_cell_angle_gamma  90.00526
_cell_volume       457.62402
_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
  Tl1 Tl 0.84254 0.62015 0.31259 1.00000
  Tl2 Tl 0.84272 0.06735 0.31278 1.00000
  Tl3 Tl 0.50021 0.78762 0.99984 1.00000
  Tl4 Tl 0.49979 0.21238 0.00016 1.00000
  Tl5 Tl 0.15728 0.93265 0.68722 1.00000
  Tl6 Tl 0.15746 0.37985 0.68741 1.00000
  Ba1 Ba 0.68303 0.18236 0.63517 1.00000
  Ba2 Ba 0.33944 0.34009 0.32039 1.00000
  Ba3 Ba 0.00000 0.50000 0.00000 1.00000
  Ba4 Ba 0.66056 0.65991 0.67961 1.00000
  Ba5 Ba 0.31697 0.81764 0.36483 1.00000
  La1 La 0.00000 0.00000 0.00000 1.00000
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