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Li4TlCr

Alexandria ALEX

Alex-ID: agm005449965 · Space group: F-43m (#216)

Basic Information

Formula
Li4TlCr
Alex-ID
agm005449965
Elements
3
Sites
6
Space group
F-43m (#216)
Crystal system
cubic
Volume
101.09
ų
Cell a
5.2289
Å
Cell b
5.2289
Å
Cell c
5.2289
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li4TlCr
Li
4.00 · 66.7%
Tl
1.00 · 16.7%
Cr
1.00 · 16.7%

Energy & Stability

Energy above hull
0.3162
eV/atom
Formation energy
0.1564
eV/atom
Corrected total energy
-18.7067
eV
Raw total energy
-18.7067
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.7938
Total magnetisation
3.9969
μB

Additional Information

Prototype ID

ABC4_12_spg216

Decomposition

Li13Tl3 Li8Tl3 Cr

Computed at

2023-03-21 09:43:51.347705

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: agm005449965).

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 agm005449965
data_agm005449965
_cell_length_a     5.22887
_cell_length_b     5.22887
_cell_length_c     5.22887
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       101.09022
_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 0.87599 0.37467 0.37467 1.00000
  Li2 Li 0.37467 0.37467 0.87599 1.00000
  Li3 Li 0.37467 0.87599 0.37467 1.00000
  Li4 Li 0.37467 0.37467 0.37467 1.00000
  Tl1 Tl 0.75000 0.75000 0.75000 1.00000
  Cr1 Cr 0.00000 0.00000 0.00000 1.00000
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