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AcTl6

Alexandria ALEX

Alex-ID: agm005405796 · Space group: Im-3m (#229)

Basic Information

Formula
AcTl6
Alex-ID
agm005405796
Elements
2
Sites
7
Space group
Im-3m (#229)
Crystal system
cubic
Volume
289.62
ų
Cell a
7.2191
Å
Cell b
7.2191
Å
Cell c
7.2191
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcTl6
Ac
1.00 · 14.3%
Tl
6.00 · 85.7%

Energy & Stability

Energy above hull
0.5429
eV/atom
Formation energy
0.3628
eV/atom
Corrected total energy
-15.7668
eV
Raw total energy
-15.7668
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.1729
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6_105_spg229

Decomposition

AcTl3 Tl

Computed at

2022-12-15 20:04:32.520645

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: agm005405796).

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 agm005405796
data_agm005405796
_cell_length_a     7.21908
_cell_length_b     7.21908
_cell_length_c     7.21908
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       289.61616
_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 0.00000 0.00000 0.00000 1.00000
  Tl1 Tl 0.25000 0.75000 0.50000 1.00000
  Tl2 Tl 0.50000 0.75000 0.25000 1.00000
  Tl3 Tl 0.25000 0.50000 0.75000 1.00000
  Tl4 Tl 0.75000 0.25000 0.50000 1.00000
  Tl5 Tl 0.50000 0.25000 0.75000 1.00000
  Tl6 Tl 0.75000 0.50000 0.25000 1.00000
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