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TlTcH6

Alexandria ALEX

Alex-ID: agm079869443 · Space group: P1 (#1)

Basic Information

Formula
TlTcH6
Alex-ID
agm079869443
Elements
3
Sites
8
Space group
P1 (#1)
Crystal system
triclinic
Volume
84.32
ų
Cell a
5.3432
Å
Cell b
8.1113
Å
Cell c
5.3110
Å
α angle
41.59
°
β angle
35.87
°
γ angle
42.54
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TlTcH6
Tl
1.00 · 12.5%
Tc
1.00 · 12.5%
H
6.00 · 75.0%

Energy & Stability

Energy above hull
0.1332
eV/atom
Formation energy
0.0732
eV/atom
Corrected total energy
-31.5849
eV
Raw total energy
-31.5849
eV

Electronic Structure

Indirect band gap
0.8103
eV
Direct band gap
1.1114
eV
DOS at Fermi level
-0.0259
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_2187_spg160

Decomposition

TlH4 Tc4H3 H2

Computed at

2025-06-26 21:45:09

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: agm079869443).

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 agm079869443
data_agm079869443
_cell_length_a     5.34316
_cell_length_b     8.11126
_cell_length_c     5.31103
_cell_angle_alpha  41.58977
_cell_angle_beta   35.87374
_cell_angle_gamma  42.53932
_cell_volume       84.32450
_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
  Tl1 Tl 0.77050 0.42866 0.81236 1.00000
  Tc1 Tc 0.32441 0.58386 0.52731 1.00000
  H1 H 0.75492 0.75221 0.80460 1.00000
  H2 H 0.11720 0.79253 0.21742 1.00000
  H3 H 0.17408 0.84490 0.57649 1.00000
  H4 H 0.02798 0.43818 0.12391 1.00000
  H5 H 0.50321 0.26024 0.66290 1.00000
  H6 H 0.32770 0.89942 0.27501 1.00000
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