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Ti2(TcH3)3

Alexandria ALEX

Alex-ID: agm006190843 · Space group: P-3m1 (#164)

Basic Information

Formula
Ti2(TcH3)3
Alex-ID
agm006190843
Elements
3
Sites
14
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
106.69
ų
Cell a
3.8130
Å
Cell b
3.8130
Å
Cell c
8.4733
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti2(TcH3)3
Ti
2.00 · 14.3%
Tc
3.00 · 21.4%
H
9.00 · 64.3%

Energy & Stability

Energy above hull
0.4089
eV/atom
Formation energy
0.1055
eV/atom
Corrected total energy
-74.5679
eV
Raw total energy
-74.5679
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.7226
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C9_423_spg164

Decomposition

Tc4H3 H2 TiH2

Computed at

2024-02-02 12:08:45

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: agm006190843).

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 agm006190843
data_agm006190843
_cell_length_a     3.81303
_cell_length_b     3.81303
_cell_length_c     8.47329
_cell_angle_alpha  90.00030
_cell_angle_beta   89.99977
_cell_angle_gamma  120.00011
_cell_volume       106.68948
_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 0.33333 0.66667 0.80355 1.00000
  Ti2 Ti 0.66667 0.33333 0.19645 1.00000
  Tc1 Tc 0.33333 0.66667 0.38775 1.00000
  Tc2 Tc 0.00000 0.00000 0.00000 1.00000
  Tc3 Tc 0.66667 0.33333 0.61225 1.00000
  H1 H 0.84075 0.68151 0.38035 1.00000
  H2 H 0.84076 0.15924 0.38034 1.00000
  H3 H 0.50000 0.00000 0.00000 1.00000
  H4 H 0.15924 0.84076 0.61966 1.00000
  H5 H 0.68151 0.84075 0.61965 1.00000
  H6 H 0.31849 0.15925 0.38035 1.00000
  H7 H 0.15925 0.31849 0.61965 1.00000
  H8 H 0.00000 0.50000 0.00000 1.00000
  H9 H 0.50000 0.50000 0.00000 1.00000
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