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Tc2AgCl8

Alexandria ALEX

Alex-ID: agm005999320 · Space group: C2/m (#12)

Basic Information

Formula
Tc2AgCl8
Alex-ID
agm005999320
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
310.98
ų
Cell a
6.5767
Å
Cell b
7.0594
Å
Cell c
8.2614
Å
α angle
125.69
°
β angle
90.06
°
γ angle
92.73
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tc2AgCl8
Tc
2.00 · 18.2%
Ag
1.00 · 9.1%
Cl
8.00 · 72.7%

Energy & Stability

Energy above hull
0.1332
eV/atom
Formation energy
-0.9499
eV/atom
Corrected total energy
-44.0629
eV
Raw total energy
-44.0629
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0085
eV
DOS at Fermi level
2.2719
Total magnetisation
3.0153
μB

Additional Information

Prototype ID

AB2C8_545_spg12

Decomposition

TcCl4 Tc(AgCl3)2 TcCl3

Computed at

2023-09-26 07:26:08

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: agm005999320).

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 agm005999320
data_agm005999320
_cell_length_a     6.57673
_cell_length_b     7.05942
_cell_length_c     8.26141
_cell_angle_alpha  125.68614
_cell_angle_beta   90.06295
_cell_angle_gamma  92.73304
_cell_volume       310.98488
_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
  Tc1 Tc 0.14934 0.16475 0.58212 1.00000
  Tc2 Tc 0.85066 0.83525 0.41786 1.00000
  Ag1 Ag 0.00000 0.00000 0.99999 1.00000
  Cl1 Cl 0.19800 0.76230 0.38308 1.00000
  Cl2 Cl 0.80200 0.23770 0.61689 1.00000
  Cl3 Cl 0.76822 0.82588 0.13930 1.00000
  Cl4 Cl 0.23372 0.17032 0.31147 1.00000
  Cl5 Cl 0.24482 0.56480 0.78051 1.00000
  Cl6 Cl 0.23178 0.17414 0.86069 1.00000
  Cl7 Cl 0.76628 0.82967 0.68850 1.00000
  Cl8 Cl 0.75518 0.43520 0.21949 1.00000
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