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Li2TlTcCl

Alexandria ALEX

Alex-ID: agm001600425 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
Li2TlTcCl
Alex-ID
agm001600425
Elements
4
Sites
5
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
152.82
ų
Cell a
5.2101
Å
Cell b
5.6300
Å
Cell c
5.2101
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2TlTcCl
Tl
1.00 · 20.0%
Li
2.00 · 40.0%
Tc
1.00 · 20.0%
Cl
1.00 · 20.0%

Energy & Stability

Energy above hull
1.7738
eV/atom
Formation energy
0.8346
eV/atom
Corrected total energy
-13.6409
eV
Raw total energy
-13.6409
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0025
eV
DOS at Fermi level
5.0242
Total magnetisation
3.9259
μB

Additional Information

Prototype ID

ABCD2_2_spg123

Decomposition

LiCl LiTl Tc

Computed at

2016-09-19 14:01:41

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: agm001600425).

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 agm001600425
data_agm001600425
_cell_length_a     5.21006
_cell_length_b     5.62998
_cell_length_c     5.21006
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       152.82411
_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
  Tl1 Tl 0.00000 0.00000 0.00000 1.00000
  Li1 Li 0.00000 0.00000 0.50000 1.00000
  Li2 Li 0.50000 0.00000 0.00000 1.00000
  Tc1 Tc 0.50000 0.50000 0.50000 1.00000
  Cl1 Cl 0.00000 0.50000 0.00000 1.00000
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