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YTl2AgCl6

Alexandria ALEX

Alex-ID: agm017113495 · Space group: R3 (#146)

Basic Information

Formula
YTl2AgCl6
Alex-ID
agm017113495
Elements
4
Sites
10
Space group
R3 (#146)
Crystal system
trigonal
Volume
325.11
ų
Cell a
7.7893
Å
Cell b
7.7893
Å
Cell c
7.7893
Å
α angle
58.81
°
β angle
58.81
°
γ angle
58.81
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YTl2AgCl6
Y
1.00 · 10.0%
Tl
2.00 · 20.0%
Ag
1.00 · 10.0%
Cl
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0133
eV/atom
Formation energy
-1.7739
eV/atom
Corrected total energy
-39.3090
eV
Raw total energy
-39.3090
eV

Electronic Structure

Indirect band gap
3.6065
eV
Direct band gap
3.6272
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_547_spg166

Decomposition

Y2TlCl7 Y(TlCl2)3 AgCl

Computed at

2025-03-11 03:25:05

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: agm017113495).

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 agm017113495
data_agm017113495
_cell_length_a     7.78930
_cell_length_b     7.78930
_cell_length_c     7.78930
_cell_angle_alpha  58.81177
_cell_angle_beta   58.81177
_cell_angle_gamma  58.81177
_cell_volume       325.11220
_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 0.67647 0.67647 0.67647 1.00000
  Tl1 Tl 0.45264 0.45264 0.45264 1.00000
  Tl2 Tl 0.97028 0.97028 0.97028 1.00000
  Ag1 Ag 0.24669 0.24669 0.24669 1.00000
  Cl1 Cl 0.42497 0.99485 0.81720 1.00000
  Cl2 Cl 0.81720 0.42497 0.99485 1.00000
  Cl3 Cl 0.99485 0.81720 0.42497 1.00000
  Cl4 Cl 0.52546 0.88384 0.34568 1.00000
  Cl5 Cl 0.34568 0.52546 0.88384 1.00000
  Cl6 Cl 0.88384 0.34568 0.52546 1.00000
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