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YTl4Cl7

Alexandria ALEX

Alex-ID: agm006068898 · Space group: C2/m (#12)

Basic Information

Formula
YTl4Cl7
Alex-ID
agm006068898
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
414.50
ų
Cell a
5.2464
Å
Cell b
7.6327
Å
Cell c
11.4905
Å
α angle
111.67
°
β angle
103.20
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YTl4Cl7
Y
1.00 · 8.3%
Tl
4.00 · 33.3%
Cl
7.00 · 58.3%

Energy & Stability

Energy above hull
0.0355
eV/atom
Formation energy
-1.7768
eV/atom
Corrected total energy
-46.0266
eV
Raw total energy
-46.0266
eV

Electronic Structure

Indirect band gap
3.4510
eV
Direct band gap
3.5063
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C7_178_spg12

Decomposition

Y(TlCl2)3 TlCl

Computed at

2023-08-13 06:39:56.875946

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: agm006068898).

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 agm006068898
data_agm006068898
_cell_length_a     5.24635
_cell_length_b     7.63269
_cell_length_c     11.49054
_cell_angle_alpha  111.67242
_cell_angle_beta   103.19643
_cell_angle_gamma  90.00001
_cell_volume       414.49581
_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
  Y1 Y 0.00000 0.00000 0.00000 1.00000
  Tl1 Tl 0.41391 0.46059 0.82783 1.00000
  Tl2 Tl 0.58609 0.53941 0.17217 1.00000
  Tl3 Tl 0.30470 0.85594 0.60940 1.00000
  Tl4 Tl 0.69530 0.14406 0.39060 1.00000
  Cl1 Cl 0.10655 0.31147 0.21310 1.00000
  Cl2 Cl 0.89345 0.68853 0.78690 1.00000
  Cl3 Cl 0.92634 0.20005 0.85267 1.00000
  Cl4 Cl 0.07366 0.79995 0.14733 1.00000
  Cl5 Cl 0.72200 0.77999 0.44400 1.00000
  Cl6 Cl 0.50000 0.00000 0.00000 1.00000
  Cl7 Cl 0.27800 0.22001 0.55600 1.00000
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