Navigation

HEAS Data Platform · Materials Science Database

Ti3TcH

Alexandria ALEX

Alex-ID: agm090894657 · Space group: P2_1/m (#11)

Basic Information

Formula
Ti3TcH
Alex-ID
agm090894657
Elements
3
Sites
10
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
132.67
ų
Cell a
5.3811
Å
Cell b
5.3973
Å
Cell c
5.2757
Å
α angle
90.00
°
β angle
120.02
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti3TcH
Ti
6.00 · 60.0%
Tc
2.00 · 20.0%
H
2.00 · 20.0%

Energy & Stability

Energy above hull
0.1633
eV/atom
Formation energy
-0.2451
eV/atom
Corrected total energy
-77.0322
eV
Raw total energy
-77.0322
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0112
eV
DOS at Fermi level
8.5540
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_274_spg63

Decomposition

Ti3Tc2 Ti3Tc TiH2

Computed at

2025-05-27 12:41:55

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: agm090894657).

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 agm090894657
data_agm090894657
_cell_length_a     5.38113
_cell_length_b     5.39729
_cell_length_c     5.27571
_cell_angle_alpha  90.00000
_cell_angle_beta   120.02077
_cell_angle_gamma  90.00000
_cell_volume       132.66929
_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 0.03147 0.49986 0.75834 1.00000
  Ti2 Ti 0.96853 0.50014 0.24166 1.00000
  Ti3 Ti 0.96853 0.99986 0.24166 1.00000
  Ti4 Ti 0.03147 0.00014 0.75834 1.00000
  Ti5 Ti 0.50495 0.25000 0.32267 1.00000
  Ti6 Ti 0.49505 0.75000 0.67733 1.00000
  Tc1 Tc 0.50796 0.75000 0.17744 1.00000
  Tc2 Tc 0.49204 0.25000 0.82256 1.00000
  H1 H 0.91202 0.75000 0.94017 1.00000
  H2 H 0.08798 0.25000 0.05983 1.00000
Get direct link