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Ac6LaTl5

Alexandria ALEX

Alex-ID: agm006111906 · Space group: Cmmm (#65)

Basic Information

Formula
Ac6LaTl5
Alex-ID
agm006111906
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
434.40
ų
Cell a
5.5512
Å
Cell b
9.0123
Å
Cell c
9.1158
Å
α angle
90.00
°
β angle
72.27
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac6LaTl5
Ac
6.00 · 50.0%
Tl
5.00 · 41.7%
La
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0631
eV/atom
Formation energy
-0.2616
eV/atom
Corrected total energy
-44.5490
eV
Raw total energy
-44.5490
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0012
eV
DOS at Fermi level
16.3893
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB5C6_47_spg65

Decomposition

Ac3(LaTl2)2 Ac5Tl4 Ac5Tl3

Computed at

2023-08-30 11:58:55.347089

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: agm006111906).

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 agm006111906
data_agm006111906
_cell_length_a     5.55122
_cell_length_b     9.01227
_cell_length_c     9.11582
_cell_angle_alpha  89.99995
_cell_angle_beta   72.27298
_cell_angle_gamma  89.99982
_cell_volume       434.40143
_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
  Ac1 Ac 0.82543 0.75281 0.34913 1.00000
  Ac2 Ac 0.82543 0.24719 0.34913 1.00000
  Ac3 Ac 0.50000 0.27778 1.00000 1.00000
  Ac4 Ac 0.50000 0.72222 0.00000 1.00000
  Ac5 Ac 0.17457 0.75281 0.65087 1.00000
  Ac6 Ac 0.17457 0.24719 0.65087 1.00000
  Tl1 Tl 0.67236 0.50000 0.65528 1.00000
  Tl2 Tl 0.35800 0.00000 0.28399 1.00000
  Tl3 Tl 0.00000 0.50000 0.00000 1.00000
  Tl4 Tl 0.64200 1.00000 0.71601 1.00000
  Tl5 Tl 0.32764 0.50000 0.34472 1.00000
  La1 La 0.00000 0.00000 0.00000 1.00000
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