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TcH6I

Alexandria ALEX

Alex-ID: agm076017172 · Space group: Cm (#8)

Basic Information

Formula
TcH6I
Alex-ID
agm076017172
Elements
3
Sites
8
Space group
Cm (#8)
Crystal system
monoclinic
Volume
99.13
ų
Cell a
4.9358
Å
Cell b
4.9358
Å
Cell c
5.8895
Å
α angle
62.79
°
β angle
117.21
°
γ angle
126.45
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TcH6I
Tc
1.00 · 12.5%
H
6.00 · 75.0%
I
1.00 · 12.5%

Energy & Stability

Energy above hull
0.2392
eV/atom
Formation energy
0.1303
eV/atom
Corrected total energy
-30.3124
eV
Raw total energy
-30.3124
eV

Electronic Structure

Indirect band gap
1.1598
eV
Direct band gap
1.3270
eV
DOS at Fermi level
-0.0005
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_25_spg2

Decomposition

H6I Tc4H3 TcI4

Computed at

2025-06-26 23:23:10

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: agm076017172).

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 agm076017172
data_agm076017172
_cell_length_a     4.93581
_cell_length_b     4.93581
_cell_length_c     5.88953
_cell_angle_alpha  62.78577
_cell_angle_beta   117.21423
_cell_angle_gamma  126.44692
_cell_volume       99.12530
_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 0.47323 0.52677 0.48388 1.00000
  H1 H 0.58550 0.41450 0.81872 1.00000
  H2 H 0.28188 0.71812 0.19582 1.00000
  H3 H 0.25904 0.10287 0.57403 1.00000
  H4 H 0.65997 0.74053 0.24081 1.00000
  H5 H 0.89713 0.74096 0.57403 1.00000
  H6 H 0.25947 0.34003 0.24081 1.00000
  I1 I 0.82431 0.17569 0.62606 1.00000
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