Navigation

HEAS Data Platform · Materials Science Database

Cu2TcI6

Alexandria ALEX

Alex-ID: agm005688748 · Space group: C2/c (#15)

Basic Information

Formula
Cu2TcI6
Alex-ID
agm005688748
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
641.12
ų
Cell a
7.0515
Å
Cell b
9.6745
Å
Cell c
9.6745
Å
α angle
77.90
°
β angle
95.09
°
γ angle
95.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cu2TcI6
Cu
4.00 · 22.2%
Tc
2.00 · 11.1%
I
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0076
eV/atom
Formation energy
-0.1007
eV/atom
Corrected total energy
-57.7857
eV
Raw total energy
-57.7857
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0234
eV
DOS at Fermi level
8.9071
Total magnetisation
5.7315
μB

Additional Information

Prototype ID

AB2C6_2191_spg15

Decomposition

TcI4 Tc Cu3I4

Computed at

2023-07-07 02:47:01.060090

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: agm005688748).

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 agm005688748
data_agm005688748
_cell_length_a     7.05147
_cell_length_b     9.67451
_cell_length_c     9.67451
_cell_angle_alpha  77.90120
_cell_angle_beta   95.09087
_cell_angle_gamma  95.09086
_cell_volume       641.11581
_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
  Cu1 Cu 0.06300 0.37017 0.53644 1.00000
  Cu2 Cu 0.43700 0.46356 0.62983 1.00000
  Cu3 Cu 0.93700 0.62983 0.46356 1.00000
  Cu4 Cu 0.56300 0.53644 0.37017 1.00000
  Tc1 Tc 0.25000 0.90916 0.09084 1.00000
  Tc2 Tc 0.75000 0.09084 0.90916 1.00000
  I1 I 0.37314 0.28732 0.45761 1.00000
  I2 I 0.12686 0.54239 0.71268 1.00000
  I3 I 0.62686 0.71268 0.54239 1.00000
  I4 I 0.87314 0.45761 0.28732 1.00000
  I5 I 0.86829 0.13020 0.64604 1.00000
  I6 I 0.63171 0.35396 0.86980 1.00000
  I7 I 0.13171 0.86980 0.35396 1.00000
  I8 I 0.36829 0.64604 0.13020 1.00000
  I9 I 0.09785 0.17592 0.02665 1.00000
  I10 I 0.40215 0.97335 0.82408 1.00000
  I11 I 0.90215 0.82408 0.97335 1.00000
  I12 I 0.59785 0.02665 0.17592 1.00000
Get direct link