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Tc2ICl8

Alexandria ALEX

Alex-ID: agm005963769 · Space group: C2/m (#12)

Basic Information

Formula
Tc2ICl8
Alex-ID
agm005963769
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
379.36
ų
Cell a
6.9446
Å
Cell b
6.9446
Å
Cell c
8.4348
Å
α angle
93.51
°
β angle
93.51
°
γ angle
110.29
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tc2ICl8
Tc
2.00 · 18.2%
I
1.00 · 9.1%
Cl
8.00 · 72.7%

Energy & Stability

Energy above hull
0.1322
eV/atom
Formation energy
-0.9079
eV/atom
Corrected total energy
-42.2999
eV
Raw total energy
-42.2999
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0397
eV
DOS at Fermi level
10.2592
Total magnetisation
4.9564
μB

Additional Information

Prototype ID

AB2C8_411_spg12

Decomposition

TcCl4 I

Computed at

2023-09-26 03:26:50

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: agm005963769).

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 agm005963769
data_agm005963769
_cell_length_a     6.94463
_cell_length_b     6.94463
_cell_length_c     8.43478
_cell_angle_alpha  93.51374
_cell_angle_beta   93.51374
_cell_angle_gamma  110.28691
_cell_volume       379.35793
_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 0.87774 0.87774 0.30129 1.00000
  Tc2 Tc 0.12226 0.12226 0.69871 1.00000
  I1 I 0.00000 0.00000 0.00000 1.00000
  Cl1 Cl 0.89940 0.29921 0.69309 1.00000
  Cl2 Cl 0.70079 0.10060 0.30691 1.00000
  Cl3 Cl 0.81578 0.81578 0.57228 1.00000
  Cl4 Cl 0.18422 0.18422 0.42772 1.00000
  Cl5 Cl 0.29921 0.89940 0.69309 1.00000
  Cl6 Cl 0.10060 0.70079 0.30691 1.00000
  Cl7 Cl 0.60306 0.60306 0.20476 1.00000
  Cl8 Cl 0.39694 0.39694 0.79524 1.00000
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