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Li5AcTl7

Alexandria ALEX

Alex-ID: agm003679960 · Space group: Imm2 (#44)

Basic Information

Formula
Li5AcTl7
Alex-ID
agm003679960
Elements
3
Sites
13
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
312.60
ų
Cell a
6.1243
Å
Cell b
7.7731
Å
Cell c
7.7731
Å
α angle
81.47
°
β angle
66.80
°
γ angle
66.80
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li5AcTl7
Li
5.00 · 38.5%
Ac
1.00 · 7.7%
Tl
7.00 · 53.8%

Energy & Stability

Energy above hull
0.0316
eV/atom
Formation energy
-0.2266
eV/atom
Corrected total energy
-33.1871
eV
Raw total energy
-33.1871
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.4409
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C7_34_spg44

Decomposition

Li4Tl3 AcTl3 LiTl

Computed at

2022-04-10 06:54:48.856208

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: agm003679960).

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 agm003679960
data_agm003679960
_cell_length_a     6.12428
_cell_length_b     7.77305
_cell_length_c     7.77305
_cell_angle_alpha  81.47181
_cell_angle_beta   66.79992
_cell_angle_gamma  66.79992
_cell_volume       312.59548
_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 0.49248 0.00009 0.49524 1.00000
  Li2 Li 0.01219 0.00009 0.49524 1.00000
  Li3 Li 0.49248 0.49524 0.00009 1.00000
  Li4 Li 0.01219 0.49524 0.00009 1.00000
  Li5 Li 0.73381 0.76619 0.76619 1.00000
  Ac1 Ac 0.99443 0.00557 0.00557 1.00000
  Tl1 Tl 0.64730 0.35270 0.35270 1.00000
  Tl2 Tl 0.33682 0.66318 0.66318 1.00000
  Tl3 Tl 0.98552 0.35582 0.67314 1.00000
  Tl4 Tl 0.98552 0.67314 0.35582 1.00000
  Tl5 Tl 0.27052 0.22948 0.22948 1.00000
  Tl6 Tl 0.51836 0.78392 0.17936 1.00000
  Tl7 Tl 0.51836 0.17936 0.78392 1.00000
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