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Ti8TcH4

Alexandria ALEX

Alex-ID: agm097928046 · Space group: P1 (#1)

Basic Information

Formula
Ti8TcH4
Alex-ID
agm097928046
Elements
3
Sites
13
Space group
P1 (#1)
Crystal system
triclinic
Volume
158.11
ų
Cell a
2.8989
Å
Cell b
7.7809
Å
Cell c
7.7842
Å
α angle
64.33
°
β angle
90.69
°
γ angle
88.26
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti8TcH4
Ti
8.00 · 61.5%
Tc
1.00 · 7.7%
H
4.00 · 30.8%

Energy & Stability

Energy above hull
0.0980
eV/atom
Formation energy
-0.2640
eV/atom
Corrected total energy
-89.9157
eV
Raw total energy
-89.9157
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.8009
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_1792_spg6

Decomposition

Ti3Tc Ti TiH2

Computed at

2025-06-16 00:39:26

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: agm097928046).

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 agm097928046
data_agm097928046
_cell_length_a     2.89889
_cell_length_b     7.78087
_cell_length_c     7.78423
_cell_angle_alpha  64.32606
_cell_angle_beta   90.69007
_cell_angle_gamma  88.26251
_cell_volume       158.11126
_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 0.75875 0.32766 0.03731 1.00000
  Ti2 Ti 0.81349 0.70708 0.33593 1.00000
  Ti3 Ti 0.61479 0.67446 0.68864 1.00000
  Ti4 Ti 0.80804 0.00750 0.72998 1.00000
  Ti5 Ti 0.21585 0.01845 0.35150 1.00000
  Ti6 Ti 0.62300 0.36650 0.36042 1.00000
  Ti7 Ti 0.17959 0.36149 0.67930 1.00000
  Ti8 Ti 0.23469 0.68901 0.03078 1.00000
  Tc1 Tc 0.48736 0.00250 0.04490 1.00000
  H1 H 0.70399 0.20762 0.83706 1.00000
  H2 H 0.17555 0.49958 0.84815 1.00000
  H3 H 0.15726 0.20655 0.52759 1.00000
  H4 H 0.72764 0.93159 0.52845 1.00000
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