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Li3Ac2Tl4Cd

Alexandria ALEX

Alex-ID: agm004524945 · Space group: P-4m2 (#115)

Basic Information

Formula
Li3Ac2Tl4Cd
Alex-ID
agm004524945
Elements
4
Sites
10
Space group
P-4m2 (#115)
Crystal system
tetragonal
Volume
264.93
ų
Cell a
4.8683
Å
Cell b
4.8683
Å
Cell c
11.1786
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li3Ac2Tl4Cd
Li
3.00 · 30.0%
Ac
2.00 · 20.0%
Tl
4.00 · 40.0%
Cd
1.00 · 10.0%

Energy & Stability

Energy above hull
0.0267
eV/atom
Formation energy
-0.2884
eV/atom
Corrected total energy
-27.2311
eV
Raw total energy
-27.2311
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.5072
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D4_52_spg115

Decomposition

LiCd LiAcTl2

Computed at

2022-06-21 07:30:53.715850

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: agm004524945).

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 agm004524945
data_agm004524945
_cell_length_a     4.86827
_cell_length_b     4.86827
_cell_length_c     11.17857
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       264.93283
_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 0.00000 0.50000 1.00000
  Li2 Li 0.50000 0.00000 0.88283 1.00000
  Li3 Li 0.00000 0.50000 0.11717 1.00000
  Ac1 Ac 0.50000 0.00000 0.25264 1.00000
  Ac2 Ac 0.00000 0.50000 0.74736 1.00000
  Tl1 Tl 0.50000 0.50000 0.00000 1.00000
  Tl2 Tl 0.00000 0.00000 0.00000 1.00000
  Tl3 Tl 0.50000 0.00000 0.64745 1.00000
  Tl4 Tl 0.00000 0.50000 0.35255 1.00000
  Cd1 Cd 0.50000 0.50000 0.50000 1.00000
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