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Li6Ac2Tl9

Alexandria ALEX

Alex-ID: agm005657404 · Space group: P6/mmm (#191)

Alexandria Database API

Basic Information

Formula
Li6Ac2Tl9
Alex-ID
agm005657404
Elements
3
Sites
17
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
474.46
ų
Cell a
6.4275
Å
Cell b
6.4275
Å
Cell c
13.2614
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li6Ac2Tl9
Li
6.00 · 35.3%
Ac
2.00 · 11.8%
Tl
9.00 · 52.9%

Energy & Stability

Energy above hull
0.1611
eV/atom
Formation energy
-0.1155
eV/atom
Corrected total energy
-42.9600
eV
Raw total energy
-42.9600
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.7356
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B6C9_22_spg191

Decomposition

Li4Tl3 AcTl3 Ac3Tl5

Computed at

2023-06-18 19:55:04.906132

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: agm005657404).

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 agm005657404
data_agm005657404
_cell_length_a     6.42750
_cell_length_b     6.42750
_cell_length_c     13.26139
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       474.46397
_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
  Li1 Li 0.33333 0.66667 0.00000 1.00000
  Li2 Li 0.66667 0.33333 0.00000 1.00000
  Li3 Li 0.33333 0.66667 0.66223 1.00000
  Li4 Li 0.66667 0.33333 0.66223 1.00000
  Li5 Li 0.66667 0.33333 0.33777 1.00000
  Li6 Li 0.33333 0.66667 0.33777 1.00000
  Ac1 Ac 0.00000 0.00000 0.66895 1.00000
  Ac2 Ac 0.00000 0.00000 0.33105 1.00000
  Tl1 Tl 0.50000 0.00000 0.82738 1.00000
  Tl2 Tl 0.00000 0.50000 0.82738 1.00000
  Tl3 Tl 0.50000 0.50000 0.82738 1.00000
  Tl4 Tl 0.50000 0.00000 0.17262 1.00000
  Tl5 Tl 0.00000 0.50000 0.17262 1.00000
  Tl6 Tl 0.50000 0.50000 0.17262 1.00000
  Tl7 Tl 0.50000 0.00000 0.50000 1.00000
  Tl8 Tl 0.00000 0.50000 0.50000 1.00000
  Tl9 Tl 0.50000 0.50000 0.50000 1.00000
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