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Li2Ac4Tl5

Alexandria ALEX

Alex-ID: agm003367751 · Space group: P2/m (#10)

Basic Information

Formula
Li2Ac4Tl5
Alex-ID
agm003367751
Elements
3
Sites
11
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
353.83
ų
Cell a
3.9004
Å
Cell b
8.8171
Å
Cell c
10.2922
Å
α angle
91.45
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2Ac4Tl5
Li
2.00 · 18.2%
Ac
4.00 · 36.4%
Tl
5.00 · 45.5%

Energy & Stability

Energy above hull
0.0574
eV/atom
Formation energy
-0.2757
eV/atom
Corrected total energy
-35.1252
eV
Raw total energy
-35.1252
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.6506
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

A2B4C5_437_spg10

Decomposition

LiAcTl2 AcTl LiAcTl

Computed at

2022-02-05 07:50:09.384653

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: agm003367751).

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 agm003367751
data_agm003367751
_cell_length_a     3.90039
_cell_length_b     8.81706
_cell_length_c     10.29217
_cell_angle_alpha  91.44749
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       353.83449
_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 0.00000 0.95667 0.62283 1.00000
  Li2 Li 0.00000 0.04333 0.37717 1.00000
  Ac1 Ac 0.50000 0.61870 0.70579 1.00000
  Ac2 Ac 0.50000 0.20745 0.83961 1.00000
  Ac3 Ac 0.50000 0.38130 0.29421 1.00000
  Ac4 Ac 0.50000 0.79255 0.16039 1.00000
  Tl1 Tl 0.00000 0.70548 0.43526 1.00000
  Tl2 Tl 0.00000 0.12308 0.11706 1.00000
  Tl3 Tl 0.00000 0.50000 0.00000 1.00000
  Tl4 Tl 0.00000 0.87692 0.88294 1.00000
  Tl5 Tl 0.00000 0.29452 0.56474 1.00000
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