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TcCl5

Alexandria ALEX

Alex-ID: agm005429596 · Space group: Cmmm (#65)

Basic Information

Formula
TcCl5
Alex-ID
agm005429596
Elements
2
Sites
6
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
146.98
ų
Cell a
6.6707
Å
Cell b
6.6707
Å
Cell c
6.6073
Å
α angle
90.00
°
β angle
90.00
°
γ angle
150.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TcCl5
Tc
1.00 · 16.7%
Cl
5.00 · 83.3%

Energy & Stability

Energy above hull
0.6424
eV/atom
Formation energy
-0.3946
eV/atom
Corrected total energy
-19.0026
eV
Raw total energy
-19.0026
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0010
eV
DOS at Fermi level
3.0047
Total magnetisation
3.5658
μB

Additional Information

Prototype ID

AB5_152_spg65

Decomposition

TcCl6 TcCl4

Computed at

2023-03-19 08:41:53.967357

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: agm005429596).

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 agm005429596
data_agm005429596
_cell_length_a     6.67067
_cell_length_b     6.67067
_cell_length_c     6.60727
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  150.00591
_cell_volume       146.97819
_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 0.14019 0.85981 0.50000 1.00000
  Cl1 Cl 0.96853 0.03147 0.00000 1.00000
  Cl2 Cl 0.30667 0.69333 0.00000 1.00000
  Cl3 Cl 0.63756 0.36244 0.00000 1.00000
  Cl4 Cl 0.51093 0.48907 0.50000 1.00000
  Cl5 Cl 0.76945 0.23055 0.50000 1.00000
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