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Li2AcYTl4

Alexandria ALEX

Alex-ID: agm004792809 · Space group: R-3m (#166)

Basic Information

Formula
Li2AcYTl4
Alex-ID
agm004792809
Elements
4
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
217.17
ų
Cell a
4.9648
Å
Cell b
4.9648
Å
Cell c
10.5693
Å
α angle
76.42
°
β angle
76.42
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2AcYTl4
Li
2.00 · 25.0%
Ac
1.00 · 12.5%
Y
1.00 · 12.5%
Tl
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0052
eV/atom
Formation energy
-0.3259
eV/atom
Corrected total energy
-26.4713
eV
Raw total energy
-26.4713
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0969
eV
DOS at Fermi level
1.9774
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_337_spg166

Decomposition

LiAcTl2 LiYTl2

Computed at

2022-07-16 21:46:17.754703

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: agm004792809).

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 agm004792809
data_agm004792809
_cell_length_a     4.96483
_cell_length_b     4.96483
_cell_length_c     10.56929
_cell_angle_alpha  76.41600
_cell_angle_beta   76.41600
_cell_angle_gamma  60.00000
_cell_volume       217.16826
_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 0.76327 0.76327 0.71018 1.00000
  Li2 Li 0.23673 0.23673 0.28982 1.00000
  Ac1 Ac 0.00000 0.00000 0.00000 1.00000
  Y1 Y 0.50000 0.50000 0.50000 1.00000
  Tl1 Tl 0.39481 0.39481 0.81557 1.00000
  Tl2 Tl 0.88045 0.88045 0.35864 1.00000
  Tl3 Tl 0.11955 0.11955 0.64136 1.00000
  Tl4 Tl 0.60519 0.60519 0.18443 1.00000
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