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Tc5Cl4

Alexandria ALEX

Alex-ID: agm005502962 · Space group: I4/mmm (#139)

Basic Information

Formula
Tc5Cl4
Alex-ID
agm005502962
Elements
2
Sites
9
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
151.56
ų
Cell a
7.3704
Å
Cell b
7.3704
Å
Cell c
7.3704
Å
α angle
92.22
°
β angle
92.22
°
γ angle
157.29
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tc5Cl4
Tc
5.00 · 55.6%
Cl
4.00 · 44.4%

Energy & Stability

Energy above hull
0.8925
eV/atom
Formation energy
0.2069
eV/atom
Corrected total energy
-54.9831
eV
Raw total energy
-54.9831
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.3225
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A4B5_12_spg139

Decomposition

TcCl3 Tc

Computed at

2023-03-19 12:36:14.227724

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: agm005502962).

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 agm005502962
data_agm005502962
_cell_length_a     7.37041
_cell_length_b     7.37041
_cell_length_c     7.37041
_cell_angle_alpha  92.22181
_cell_angle_beta   92.22181
_cell_angle_gamma  157.28897
_cell_volume       151.55531
_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 0.35077 0.64923 0.00000 1.00000
  Tc3 Tc 0.64923 0.35077 0.00000 1.00000
  Tc4 Tc 0.64923 0.64923 0.29845 1.00000
  Tc5 Tc 0.35077 0.35077 0.70155 1.00000
  Cl1 Cl 0.29390 0.00000 0.29390 1.00000
  Cl2 Cl 0.70610 0.00000 0.70610 1.00000
  Cl3 Cl 0.00000 0.70610 0.70610 1.00000
  Cl4 Cl 0.00000 0.29390 0.29390 1.00000
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