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TcAg3Cl8

Alexandria ALEX

Alex-ID: agm005997068 · Space group: C222 (#21)

Basic Information

Formula
TcAg3Cl8
Alex-ID
agm005997068
Elements
3
Sites
12
Space group
C222 (#21)
Crystal system
orthorhombic
Volume
326.19
ų
Cell a
6.8148
Å
Cell b
6.8148
Å
Cell c
7.8993
Å
α angle
90.00
°
β angle
90.00
°
γ angle
117.23
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TcAg3Cl8
Tc
1.00 · 8.3%
Ag
3.00 · 25.0%
Cl
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0147
eV/atom
Formation energy
-0.9269
eV/atom
Corrected total energy
-40.0733
eV
Raw total energy
-40.0733
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0744
eV
DOS at Fermi level
4.8508
Total magnetisation
2.1431
μB

Additional Information

Prototype ID

AB3C8_206_spg21

Decomposition

TcAg3Cl8

Computed at

2023-09-07 23:10:05.884263

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: agm005997068).

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 agm005997068
data_agm005997068
_cell_length_a     6.81484
_cell_length_b     6.81483
_cell_length_c     7.89932
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  117.23444
_cell_volume       326.19027
_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 0.50000 0.50000 0.50000 1.00000
  Ag1 Ag 0.00000 0.50000 0.23791 1.00000
  Ag2 Ag 0.50000 0.50000 0.00000 1.00000
  Ag3 Ag 0.50000 0.00000 0.76209 1.00000
  Cl1 Cl 0.70516 0.29484 0.50000 1.00000
  Cl2 Cl 0.71201 0.28799 0.00000 1.00000
  Cl3 Cl 0.73048 0.74072 0.71005 1.00000
  Cl4 Cl 0.74072 0.73048 0.28995 1.00000
  Cl5 Cl 0.25928 0.26952 0.28995 1.00000
  Cl6 Cl 0.26952 0.25928 0.71005 1.00000
  Cl7 Cl 0.28799 0.71201 0.00000 1.00000
  Cl8 Cl 0.29484 0.70516 0.50000 1.00000
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