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TcCl2

Alexandria ALEX

Alex-ID: agm005463274 · Space group: I4_1/amd (#141)

Basic Information

Formula
TcCl2
Alex-ID
agm005463274
Elements
2
Sites
6
Space group
I4_1/amd (#141)
Crystal system
tetragonal
Volume
134.82
ų
Cell a
14.0543
Å
Cell b
14.0543
Å
Cell c
14.0543
Å
α angle
167.27
°
β angle
167.27
°
γ angle
18.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TcCl2
Tc
2.00 · 33.3%
Cl
4.00 · 66.7%

Energy & Stability

Energy above hull
0.8413
eV/atom
Formation energy
-0.1870
eV/atom
Corrected total energy
-26.8696
eV
Raw total energy
-26.8696
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
7.7761
Total magnetisation
4.8137
μB

Additional Information

Prototype ID

AB2_62_spg141

Decomposition

TcCl3 Tc

Computed at

2023-03-22 18:08:40.938349

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: agm005463274).

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 agm005463274
data_agm005463274
_cell_length_a     14.05427
_cell_length_b     14.05427
_cell_length_c     14.05427
_cell_angle_alpha  167.26820
_cell_angle_beta   167.26820
_cell_angle_gamma  18.04293
_cell_volume       134.82365
_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 0.00000 0.00000 0.00000 1.00000
  Tc2 Tc 0.75000 0.25000 0.50000 1.00000
  Cl1 Cl 0.55453 0.55453 0.00000 1.00000
  Cl2 Cl 0.19547 0.69547 0.50000 1.00000
  Cl3 Cl 0.44547 0.44547 0.00000 1.00000
  Cl4 Cl 0.30453 0.80453 0.50000 1.00000
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