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YTl2(AgCl3)2

Alexandria ALEX

Alex-ID: agm004577832 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
YTl2(AgCl3)2
Alex-ID
agm004577832
Elements
4
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
331.73
ų
Cell a
8.5428
Å
Cell b
7.3974
Å
Cell c
7.8393
Å
α angle
117.85
°
β angle
90.00
°
γ angle
125.27
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YTl2(AgCl3)2
Y
1.00 · 9.1%
Tl
2.00 · 18.2%
Ag
2.00 · 18.2%
Cl
6.00 · 54.5%

Energy & Stability

Energy above hull
0.1527
eV/atom
Formation energy
-1.4720
eV/atom
Corrected total energy
-40.6138
eV
Raw total energy
-40.6138
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.5347
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D6_371_spg12

Decomposition

Y2TlCl7 Y(TlCl2)3 Ag AgCl

Computed at

2022-06-23 13:36:44.563295

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: agm004577832).

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 agm004577832
data_agm004577832
_cell_length_a     8.54282
_cell_length_b     7.39737
_cell_length_c     7.83931
_cell_angle_alpha  117.84648
_cell_angle_beta   90.00000
_cell_angle_gamma  125.26948
_cell_volume       331.73224
_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 0.50000 0.00000 0.50000 1.00000
  Tl1 Tl 0.70639 0.41278 0.18433 1.00000
  Tl2 Tl 0.29361 0.58722 0.81567 1.00000
  Ag1 Ag 0.96040 0.92081 0.63364 1.00000
  Ag2 Ag 0.03960 0.07919 0.36636 1.00000
  Cl1 Cl 0.76217 0.52434 0.68956 1.00000
  Cl2 Cl 0.25750 0.93456 0.21971 1.00000
  Cl3 Cl 0.32294 0.06544 0.78029 1.00000
  Cl4 Cl 0.74250 0.06544 0.78029 1.00000
  Cl5 Cl 0.67706 0.93456 0.21971 1.00000
  Cl6 Cl 0.23783 0.47566 0.31044 1.00000
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