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Ti4Tc8H

Alexandria ALEX

Alex-ID: agm097972995 · Space group: P6/mmm (#191)

Basic Information

Formula
Ti4Tc8H
Alex-ID
agm097972995
Elements
3
Sites
13
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
192.17
ų
Cell a
8.7486
Å
Cell b
8.7486
Å
Cell c
2.8991
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti4Tc8H
Ti
4.00 · 30.8%
Tc
8.00 · 61.5%
H
1.00 · 7.7%

Energy & Stability

Energy above hull
0.5657
eV/atom
Formation energy
0.1992
eV/atom
Corrected total energy
-115.1578
eV
Raw total energy
-115.1578
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.0363
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_799_spg65

Decomposition

Ti3Tc5 Tc2H TiH2

Computed at

2025-04-29 18:52:20

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: agm097972995).

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 agm097972995
data_agm097972995
_cell_length_a     8.74861
_cell_length_b     8.74861
_cell_length_c     2.89913
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       192.16598
_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 0.00000 1.00000
  Ti2 Ti 0.00000 0.50000 0.00000 1.00000
  Ti3 Ti 0.50000 0.00000 0.00000 1.00000
  Ti4 Ti 0.50000 0.50000 0.00000 1.00000
  Tc1 Tc 0.16872 0.33743 0.50000 1.00000
  Tc2 Tc 0.16872 0.83128 0.50000 1.00000
  Tc3 Tc 0.66667 0.33333 0.50000 1.00000
  Tc4 Tc 0.66257 0.83128 0.50000 1.00000
  Tc5 Tc 0.33743 0.16872 0.50000 1.00000
  Tc6 Tc 0.33333 0.66667 0.50000 1.00000
  Tc7 Tc 0.83128 0.16872 0.50000 1.00000
  Tc8 Tc 0.83128 0.66257 0.50000 1.00000
  H1 H 0.00000 0.00000 0.50000 1.00000
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