Navigation

HEAS Data Platform · Materials Science Database

KTl2AgCl5

Alexandria ALEX

Alex-ID: agm005160959 · Space group: Cmc2_1 (#36)

Basic Information

Formula
KTl2AgCl5
Alex-ID
agm005160959
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
555.51
ų
Cell a
4.4399
Å
Cell b
9.3079
Å
Cell c
13.8415
Å
α angle
90.00
°
β angle
90.00
°
γ angle
103.80
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KTl2AgCl5
K
2.00 · 11.1%
Tl
4.00 · 22.2%
Ag
2.00 · 11.1%
Cl
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0641
eV/atom
Formation energy
-1.3102
eV/atom
Corrected total energy
-53.4937
eV
Raw total energy
-53.4936
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1171
eV
DOS at Fermi level
5.8135
Total magnetisation
1.7655
μB

Additional Information

Prototype ID

ABC2D5_216_spg36

Decomposition

K2TlAgCl6 Tl2AgCl3 TlCl

Computed at

2023-01-20 00:02:31.956933

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: agm005160959).

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 agm005160959
data_agm005160959
_cell_length_a     4.43989
_cell_length_b     9.30793
_cell_length_c     13.84152
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  103.79804
_cell_volume       555.50984
_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
  K1 K 0.78487 0.56975 0.51755 1.00000
  K2 K 0.21513 0.43025 0.01755 1.00000
  Tl1 Tl 0.85059 0.70117 0.79864 1.00000
  Tl2 Tl 0.09564 0.19127 0.68925 1.00000
  Tl3 Tl 0.14941 0.29883 0.29864 1.00000
  Tl4 Tl 0.90436 0.80873 0.18925 1.00000
  Ag1 Ag 0.52156 0.04311 0.94562 1.00000
  Ag2 Ag 0.47844 0.95689 0.44562 1.00000
  Cl1 Cl 0.39072 0.78143 0.00287 1.00000
  Cl2 Cl 0.64981 0.29963 0.87985 1.00000
  Cl3 Cl 0.47569 0.95138 0.77038 1.00000
  Cl4 Cl 0.27166 0.54332 0.67489 1.00000
  Cl5 Cl 0.95378 0.90756 0.54493 1.00000
  Cl6 Cl 0.60928 0.21857 0.50287 1.00000
  Cl7 Cl 0.35019 0.70037 0.37985 1.00000
  Cl8 Cl 0.52431 0.04862 0.27038 1.00000
  Cl9 Cl 0.72834 0.45668 0.17489 1.00000
  Cl10 Cl 0.04622 0.09244 0.04493 1.00000
Get direct link