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Tc2Ag5Cl12

Alexandria ALEX

Alex-ID: agm005643000 · Space group: C2/m (#12)

Basic Information

Formula
Tc2Ag5Cl12
Alex-ID
agm005643000
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
464.82
ų
Cell a
7.0343
Å
Cell b
8.5736
Å
Cell c
9.0393
Å
α angle
108.88
°
β angle
90.00
°
γ angle
114.22
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tc2Ag5Cl12
Tc
2.00 · 10.5%
Ag
5.00 · 26.3%
Cl
12.00 · 63.2%

Energy & Stability

Energy above hull
0.0729
eV/atom
Formation energy
-0.8698
eV/atom
Corrected total energy
-66.5613
eV
Raw total energy
-66.5613
eV

Electronic Structure

Indirect band gap
0.0871
eV
Direct band gap
0.1108
eV
DOS at Fermi level
2.9643
Total magnetisation
4.9190
μB

Additional Information

Prototype ID

A2B5C12_68_spg12

Decomposition

Tc(AgCl3)2 AgCl TcCl3

Computed at

2023-06-23 04:41:33.303828

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: agm005643000).

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 agm005643000
data_agm005643000
_cell_length_a     7.03434
_cell_length_b     8.57357
_cell_length_c     9.03927
_cell_angle_alpha  108.87914
_cell_angle_beta   90.00000
_cell_angle_gamma  114.21956
_cell_volume       464.82383
_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 0.73712 0.00000 0.00000 1.00000
  Tc2 Tc 0.26288 1.00000 1.00000 1.00000
  Ag1 Ag 0.26432 0.52864 0.53807 1.00000
  Ag2 Ag 0.30093 0.60186 0.18888 1.00000
  Ag3 Ag 0.00000 0.00000 0.50000 1.00000
  Ag4 Ag 0.69907 0.39814 0.81112 1.00000
  Ag5 Ag 0.73568 0.47136 0.46193 1.00000
  Cl1 Cl 0.03014 0.06027 0.18898 1.00000
  Cl2 Cl 0.10465 0.69186 0.97335 1.00000
  Cl3 Cl 0.58722 0.69186 0.97335 1.00000
  Cl4 Cl 0.10179 0.71072 0.42360 1.00000
  Cl5 Cl 0.60893 0.71072 0.42360 1.00000
  Cl6 Cl 0.46954 0.93908 0.79482 1.00000
  Cl7 Cl 0.53046 0.06092 0.20518 1.00000
  Cl8 Cl 0.89821 0.28928 0.57640 1.00000
  Cl9 Cl 0.39107 0.28928 0.57640 1.00000
  Cl10 Cl 0.89535 0.30814 0.02665 1.00000
  Cl11 Cl 0.41278 0.30814 0.02665 1.00000
  Cl12 Cl 0.96986 0.93973 0.81102 1.00000
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