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KTh(AgCl4)2

Alexandria ALEX

Alex-ID: agm004885871 · Space group: P-1 (#2)

Basic Information

Formula
KTh(AgCl4)2
Alex-ID
agm004885871
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
386.61
ų
Cell a
6.8195
Å
Cell b
6.5495
Å
Cell c
9.0647
Å
α angle
75.27
°
β angle
81.71
°
γ angle
91.54
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KTh(AgCl4)2
K
1.00 · 8.3%
Th
1.00 · 8.3%
Ag
2.00 · 16.7%
Cl
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0458
eV/atom
Formation energy
-1.7614
eV/atom
Corrected total energy
-45.3942
eV
Raw total energy
-45.3942
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.2705
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_473_spg2

Decomposition

KAgCl3 Ag3Cl4 ThCl4 K2ThCl6

Computed at

2022-12-23 11:01:24.983697

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: agm004885871).

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 agm004885871
data_agm004885871
_cell_length_a     6.81955
_cell_length_b     6.54950
_cell_length_c     9.06466
_cell_angle_alpha  75.26873
_cell_angle_beta   81.71130
_cell_angle_gamma  91.54263
_cell_volume       386.61487
_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 0.00000 0.00000 0.50000 1.00000
  Th1 Th 0.00000 0.00000 0.00000 1.00000
  Ag1 Ag 0.40567 0.47768 0.69178 1.00000
  Ag2 Ag 0.59433 0.52232 0.30822 1.00000
  Cl1 Cl 0.09293 0.73445 0.25442 1.00000
  Cl2 Cl 0.64697 0.76804 0.04397 1.00000
  Cl3 Cl 0.85051 0.23913 0.18494 1.00000
  Cl4 Cl 0.90707 0.26555 0.74558 1.00000
  Cl5 Cl 0.35303 0.23196 0.95603 1.00000
  Cl6 Cl 0.14949 0.76087 0.81506 1.00000
  Cl7 Cl 0.52654 0.78335 0.47598 1.00000
  Cl8 Cl 0.47346 0.21665 0.52402 1.00000
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