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LiAc3Tl2

Alexandria ALEX

Alex-ID: agm003418995 · Space group: C2/c (#15)

Basic Information

Formula
LiAc3Tl2
Alex-ID
agm003418995
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
418.33
ų
Cell a
6.8287
Å
Cell b
7.3145
Å
Cell c
9.2308
Å
α angle
101.53
°
β angle
111.71
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiAc3Tl2
Li
2.00 · 16.7%
Ac
6.00 · 50.0%
Tl
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0834
eV/atom
Formation energy
-0.1907
eV/atom
Corrected total energy
-40.2320
eV
Raw total energy
-40.2320
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0545
eV
DOS at Fermi level
12.2980
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_853_spg15

Decomposition

Ac5Tl3 LiAcTl Ac

Computed at

2022-02-13 13:19:27.617876

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: agm003418995).

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 agm003418995
data_agm003418995
_cell_length_a     6.82871
_cell_length_b     7.31451
_cell_length_c     9.23085
_cell_angle_alpha  101.53215
_cell_angle_beta   111.70855
_cell_angle_gamma  90.00000
_cell_volume       418.33380
_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 0.77039 0.75000 1.00000 1.00000
  Li2 Li 0.22961 0.25000 0.00000 1.00000
  Ac1 Ac 0.72133 0.25000 1.00000 1.00000
  Ac2 Ac 0.27867 0.75000 0.00000 1.00000
  Ac3 Ac 0.28321 0.14128 0.37143 1.00000
  Ac4 Ac 0.91178 0.35872 0.62857 1.00000
  Ac5 Ac 0.08822 0.64128 0.37143 1.00000
  Ac6 Ac 0.71679 0.85872 0.62857 1.00000
  Tl1 Tl 0.54977 0.50771 0.28132 1.00000
  Tl2 Tl 0.73155 0.00771 0.28132 1.00000
  Tl3 Tl 0.26845 0.99229 0.71868 1.00000
  Tl4 Tl 0.45023 0.49229 0.71868 1.00000
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