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KTc(AgCl4)2

Alexandria ALEX

Alex-ID: agm004913680 · Space group: P-1 (#2)

Basic Information

Formula
KTc(AgCl4)2
Alex-ID
agm004913680
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
346.26
ų
Cell a
6.5465
Å
Cell b
7.3701
Å
Cell c
8.4896
Å
α angle
84.75
°
β angle
92.63
°
γ angle
121.91
°

Composition

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

Energy & Stability

Energy above hull
0.0504
eV/atom
Formation energy
-1.1604
eV/atom
Corrected total energy
-41.1257
eV
Raw total energy
-41.1257
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0036
eV
DOS at Fermi level
7.3635
Total magnetisation
1.9715
μB

Additional Information

Prototype ID

ABC2D8_366_spg2

Decomposition

AgCl2 TcAg3Cl8 K2TcCl6

Computed at

2022-12-23 16:22:15.217957

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: agm004913680).

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 agm004913680
data_agm004913680
_cell_length_a     6.54651
_cell_length_b     7.37006
_cell_length_c     8.48958
_cell_angle_alpha  84.74835
_cell_angle_beta   92.63324
_cell_angle_gamma  121.90688
_cell_volume       346.25715
_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
  Tc1 Tc 0.00000 0.00000 0.00000 1.00000
  Ag1 Ag 0.48764 0.47198 0.72456 1.00000
  Ag2 Ag 0.51236 0.52802 0.27544 1.00000
  Cl1 Cl 0.04341 0.78924 0.20981 1.00000
  Cl2 Cl 0.57452 0.78826 0.03745 1.00000
  Cl3 Cl 0.03657 0.24789 0.17502 1.00000
  Cl4 Cl 0.95659 0.21076 0.79019 1.00000
  Cl5 Cl 0.42548 0.21174 0.96255 1.00000
  Cl6 Cl 0.96343 0.75211 0.82498 1.00000
  Cl7 Cl 0.44863 0.70777 0.51483 1.00000
  Cl8 Cl 0.55137 0.29223 0.48517 1.00000
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