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TcCl2

Alexandria ALEX

Alex-ID: agm005503420 · Space group: P-62m (#189)

Basic Information

Formula
TcCl2
Alex-ID
agm005503420
Elements
2
Sites
9
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
223.70
ų
Cell a
7.0756
Å
Cell b
7.0756
Å
Cell c
5.1594
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TcCl2
Tc
3.00 · 33.3%
Cl
6.00 · 66.7%

Energy & Stability

Energy above hull
0.8150
eV/atom
Formation energy
-0.2133
eV/atom
Corrected total energy
-40.5409
eV
Raw total energy
-40.5409
eV

Electronic Structure

Indirect band gap
0.3435
eV
Direct band gap
0.3435
eV
DOS at Fermi level
0.3317
Total magnetisation
15.0052
μB

Additional Information

Prototype ID

AB2_6_spg189

Decomposition

TcCl3 Tc

Computed at

2023-03-19 12:29:24.763050

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: agm005503420).

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 agm005503420
data_agm005503420
_cell_length_a     7.07564
_cell_length_b     7.07564
_cell_length_c     5.15944
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       223.69965
_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 0.33333 0.66667 0.00000 1.00000
  Tc2 Tc 0.66667 0.33333 0.00000 1.00000
  Tc3 Tc 0.00000 0.00000 0.50000 1.00000
  Cl1 Cl 0.29257 0.00000 0.00000 1.00000
  Cl2 Cl 0.00000 0.29257 0.00000 1.00000
  Cl3 Cl 0.70743 0.70743 0.00000 1.00000
  Cl4 Cl 0.64203 0.00000 0.50000 1.00000
  Cl5 Cl 0.00000 0.64203 0.50000 1.00000
  Cl6 Cl 0.35797 0.35797 0.50000 1.00000
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