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Ac2La6Tl

Alexandria ALEX

Alex-ID: agm005680868 · Space group: Ibam (#72)

Basic Information

Formula
Ac2La6Tl
Alex-ID
agm005680868
Elements
3
Sites
18
Space group
Ibam (#72)
Crystal system
orthorhombic
Volume
669.02
ų
Cell a
11.7358
Å
Cell b
6.9574
Å
Cell c
11.7359
Å
α angle
107.29
°
β angle
47.58
°
γ angle
107.29
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2La6Tl
Ac
4.00 · 22.2%
La
12.00 · 66.7%
Tl
2.00 · 11.1%

Energy & Stability

Energy above hull
0.0788
eV/atom
Formation energy
-0.0294
eV/atom
Corrected total energy
-80.8256
eV
Raw total energy
-80.8256
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0198
eV
DOS at Fermi level
25.2079
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_1975_spg15

Decomposition

AcLa11 La3Tl Ac

Computed at

2023-07-12 20:51:42.286432

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: agm005680868).

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 agm005680868
data_agm005680868
_cell_length_a     11.73578
_cell_length_b     6.95739
_cell_length_c     11.73586
_cell_angle_alpha  107.29002
_cell_angle_beta   47.57861
_cell_angle_gamma  107.29001
_cell_volume       669.02085
_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 0.17416 0.60428 0.32623 1.00000
  Ac2 Ac 0.67377 0.89572 0.82584 1.00000
  Ac3 Ac 0.82584 0.39572 0.67377 1.00000
  Ac4 Ac 0.32623 0.10428 0.17416 1.00000
  La1 La 0.34925 0.55318 0.49887 1.00000
  La2 La 0.50113 0.94682 0.65075 1.00000
  La3 La 0.65075 0.44682 0.50113 1.00000
  La4 La 0.49887 0.05318 0.34925 1.00000
  La5 La 0.08517 0.08612 0.58618 1.00000
  La6 La 0.41382 0.41387 0.91483 1.00000
  La7 La 0.91483 0.91388 0.41382 1.00000
  La8 La 0.58618 0.58613 0.08517 1.00000
  La9 La 0.15091 0.70599 0.00072 1.00000
  La10 La 0.99927 0.79402 0.84910 1.00000
  La11 La 0.84909 0.29401 0.99928 1.00000
  La12 La 0.00073 0.20598 0.15090 1.00000
  Tl1 Tl 0.74994 0.75000 0.25006 1.00000
  Tl2 Tl 0.25006 0.25000 0.74994 1.00000
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