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Tc(ICl)2

Alexandria ALEX

Alex-ID: agm005960482 · Space group: Immm (#71)

Basic Information

Formula
Tc(ICl)2
Alex-ID
agm005960482
Elements
3
Sites
10
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
322.72
ų
Cell a
7.1778
Å
Cell b
7.6584
Å
Cell c
7.6584
Å
α angle
68.55
°
β angle
62.05
°
γ angle
62.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tc(ICl)2
Tc
2.00 · 20.0%
I
4.00 · 40.0%
Cl
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0493
eV/atom
Formation energy
-0.5895
eV/atom
Corrected total energy
-37.8428
eV
Raw total energy
-37.8428
eV

Electronic Structure

Indirect band gap
0.2764
eV
Direct band gap
0.4132
eV
DOS at Fermi level
-0.2610
Total magnetisation
2.0192
μB

Additional Information

Prototype ID

AB2C2_312_spg71

Decomposition

TcI4 I TcCl3

Computed at

2023-08-03 13:33:35.458581

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: agm005960482).

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 agm005960482
data_agm005960482
_cell_length_a     7.17779
_cell_length_b     7.65836
_cell_length_c     7.65836
_cell_angle_alpha  68.54567
_cell_angle_beta   62.05496
_cell_angle_gamma  62.05497
_cell_volume       322.71725
_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 0.30498 1.00000 0.00000 1.00000
  Tc2 Tc 0.69502 0.00000 1.00000 1.00000
  I1 I 0.17217 0.82783 0.82783 1.00000
  I2 I 0.82783 0.17217 0.17217 1.00000
  I3 I 0.71759 0.78241 0.78241 1.00000
  I4 I 0.28241 0.21759 0.21759 1.00000
  Cl1 Cl 0.28341 0.73192 0.26808 1.00000
  Cl2 Cl 0.28341 0.26808 0.73192 1.00000
  Cl3 Cl 0.71659 0.73192 0.26808 1.00000
  Cl4 Cl 0.71659 0.26808 0.73192 1.00000
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