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TlV(AgCl4)2

Alexandria ALEX

Alex-ID: agm004913596 · Space group: P-1 (#2)

Basic Information

Formula
TlV(AgCl4)2
Alex-ID
agm004913596
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
327.99
ų
Cell a
6.4043
Å
Cell b
6.1863
Å
Cell c
8.3945
Å
α angle
83.08
°
β angle
83.78
°
γ angle
87.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TlV(AgCl4)2
Tl
1.00 · 8.3%
V
1.00 · 8.3%
Ag
2.00 · 16.7%
Cl
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0604
eV/atom
Formation energy
-1.1743
eV/atom
Corrected total energy
-41.3101
eV
Raw total energy
-41.3101
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0208
eV
DOS at Fermi level
5.5283
Total magnetisation
0.4443
μB

Additional Information

Prototype ID

ABC2D8_492_spg2

Decomposition

Tl5(AgCl4)3 VAgCl5 Tl2Ag4Cl9

Computed at

2022-12-20 23:17:45.019962

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: agm004913596).

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 agm004913596
data_agm004913596
_cell_length_a     6.40425
_cell_length_b     6.18630
_cell_length_c     8.39453
_cell_angle_alpha  83.07685
_cell_angle_beta   83.77766
_cell_angle_gamma  87.16201
_cell_volume       327.98624
_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 0.50000 1.00000
  V1 V 0.00000 0.00000 0.00000 1.00000
  Ag1 Ag 0.45615 0.41525 0.72700 1.00000
  Ag2 Ag 0.54385 0.58475 0.27300 1.00000
  Cl1 Cl 0.14059 0.76734 0.20233 1.00000
  Cl2 Cl 0.71442 0.78119 0.01506 1.00000
  Cl3 Cl 0.82575 0.19892 0.19230 1.00000
  Cl4 Cl 0.85941 0.23266 0.79767 1.00000
  Cl5 Cl 0.28558 0.21881 0.98494 1.00000
  Cl6 Cl 0.17425 0.80108 0.80770 1.00000
  Cl7 Cl 0.66082 0.69966 0.53636 1.00000
  Cl8 Cl 0.33918 0.30034 0.46364 1.00000
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