Navigation

HEAS Data Platform · Materials Science Database

Ti2Tc6H

Alexandria ALEX

Alex-ID: agm097910002 · Space group: P4/mmm (#123)

Basic Information

Formula
Ti2Tc6H
Alex-ID
agm097910002
Elements
3
Sites
9
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
121.84
ų
Cell a
3.9278
Å
Cell b
3.9278
Å
Cell c
7.8971
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti2Tc6H
Ti
2.00 · 22.2%
Tc
6.00 · 66.7%
H
1.00 · 11.1%

Energy & Stability

Energy above hull
0.2612
eV/atom
Formation energy
-0.0247
eV/atom
Corrected total energy
-81.4477
eV
Raw total energy
-81.4477
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.9128
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_587_spg99

Decomposition

Ti3Tc5 Tc2H Tc

Computed at

2025-04-29 18:48:41

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: agm097910002).

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 agm097910002
data_agm097910002
_cell_length_a     3.92784
_cell_length_b     3.92784
_cell_length_c     7.89707
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       121.83541
_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
  Ti1 Ti 0.00000 0.00000 0.73929 1.00000
  Ti2 Ti 0.00000 0.00000 0.26071 1.00000
  Tc1 Tc 0.50000 0.50000 0.76242 1.00000
  Tc2 Tc 0.50000 0.50000 0.23758 1.00000
  Tc3 Tc 0.50000 0.00000 0.50000 1.00000
  Tc4 Tc 0.50000 0.00000 0.00000 1.00000
  Tc5 Tc 0.00000 0.50000 0.50000 1.00000
  Tc6 Tc 0.00000 0.50000 0.00000 1.00000
  H1 H 0.50000 0.50000 0.50000 1.00000
Get direct link