Navigation

HEAS Data Platform · Materials Science Database

LiTlGeCl4

Alexandria ALEX

Alex-ID: agm005048827 · Space group: P2_1/m (#11)

Basic Information

Formula
LiTlGeCl4
Alex-ID
agm005048827
Elements
4
Sites
14
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
433.05
ų
Cell a
7.5924
Å
Cell b
6.9095
Å
Cell c
8.7404
Å
α angle
90.00
°
β angle
109.19
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiTlGeCl4
Li
2.00 · 14.3%
Tl
2.00 · 14.3%
Ge
2.00 · 14.3%
Cl
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0408
eV/atom
Formation energy
-1.4775
eV/atom
Corrected total energy
-48.5112
eV
Raw total energy
-48.5112
eV

Electronic Structure

Indirect band gap
3.7592
eV
Direct band gap
3.7784
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD4_43_spg11

Decomposition

TlGeCl3 LiCl

Computed at

2022-08-01 00:02:29.462799

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: agm005048827).

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 agm005048827
data_agm005048827
_cell_length_a     7.59239
_cell_length_b     6.90946
_cell_length_c     8.74039
_cell_angle_alpha  90.00000
_cell_angle_beta   109.18549
_cell_angle_gamma  90.00000
_cell_volume       433.04898
_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 0.28673 0.75000 0.31714 1.00000
  Li2 Li 0.71327 0.25000 0.68286 1.00000
  Tl1 Tl 0.71339 0.75000 0.98449 1.00000
  Tl2 Tl 0.28661 0.25000 0.01551 1.00000
  Ge1 Ge 0.78810 0.75000 0.51611 1.00000
  Ge2 Ge 0.21190 0.25000 0.48389 1.00000
  Cl1 Cl 0.93683 0.50496 0.70355 1.00000
  Cl2 Cl 0.06317 0.00496 0.29645 1.00000
  Cl3 Cl 0.06317 0.49504 0.29645 1.00000
  Cl4 Cl 0.93683 0.99504 0.70355 1.00000
  Cl5 Cl 0.39411 0.75000 0.10040 1.00000
  Cl6 Cl 0.60589 0.25000 0.89960 1.00000
  Cl7 Cl 0.50860 0.75000 0.58887 1.00000
  Cl8 Cl 0.49140 0.25000 0.41113 1.00000
Get direct link