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Li3Ac3Tl8

Alexandria ALEX

Alex-ID: agm005684333 · Space group: C2/m (#12)

Basic Information

Formula
Li3Ac3Tl8
Alex-ID
agm005684333
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
396.15
ų
Cell a
5.1200
Å
Cell b
9.4471
Å
Cell c
9.4227
Å
α angle
66.79
°
β angle
74.24
°
γ angle
74.28
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li3Ac3Tl8
Li
3.00 · 21.4%
Ac
3.00 · 21.4%
Tl
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0143
eV/atom
Formation energy
-0.2989
eV/atom
Corrected total energy
-41.1811
eV
Raw total energy
-41.1811
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0670
eV
DOS at Fermi level
7.1284
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C8_0_spg71

Decomposition

Li4Tl3 AcTl3 Ac3Tl5

Computed at

2023-06-29 10:33:36.063283

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: agm005684333).

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 agm005684333
data_agm005684333
_cell_length_a     5.12004
_cell_length_b     9.44713
_cell_length_c     9.42265
_cell_angle_alpha  66.79333
_cell_angle_beta   74.23528
_cell_angle_gamma  74.27718
_cell_volume       396.15342
_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 0.50000 0.50000 1.00000
  Li2 Li 0.65961 0.68444 0.99634 1.00000
  Li3 Li 0.34039 0.31556 0.00366 1.00000
  Ac1 Ac 0.29470 0.71021 0.70039 1.00000
  Ac2 Ac 0.70530 0.28979 0.29961 1.00000
  Ac3 Ac 0.00000 0.00000 0.00000 1.00000
  Tl1 Tl 0.14648 0.14275 0.56429 1.00000
  Tl2 Tl 0.85352 0.85725 0.43571 1.00000
  Tl3 Tl 0.85013 0.42357 0.87617 1.00000
  Tl4 Tl 0.14987 0.57643 0.12383 1.00000
  Tl5 Tl 0.50700 0.66850 0.31750 1.00000
  Tl6 Tl 0.49300 0.33150 0.68250 1.00000
  Tl7 Tl 0.35749 0.03675 0.24827 1.00000
  Tl8 Tl 0.64251 0.96325 0.75173 1.00000
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