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Ti2Al6HRu

Alexandria ALEX

Alex-ID: agm007662669 · Space group: P1 (#1)

Basic Information

Formula
Ti2Al6HRu
Alex-ID
agm007662669
Elements
4
Sites
10
Space group
P1 (#1)
Crystal system
triclinic
Volume
150.42
ų
Cell a
5.6724
Å
Cell b
5.6540
Å
Cell c
5.6605
Å
α angle
79.35
°
β angle
78.64
°
γ angle
58.12
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti2Al6HRu
Ti
2.00 · 20.0%
Al
6.00 · 60.0%
H
1.00 · 10.0%
Ru
1.00 · 10.0%

Energy & Stability

Energy above hull
0.2829
eV/atom
Formation energy
-0.2464
eV/atom
Corrected total energy
-53.2431
eV
Raw total energy
-53.2431
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.0206
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_232_spg2

Decomposition

TiH2 TiAl3 TiAl2 Al2Ru

Computed at

2024-06-24 12:03:37.781220

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: agm007662669).

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 agm007662669
data_agm007662669
_cell_length_a     5.67243
_cell_length_b     5.65396
_cell_length_c     5.66049
_cell_angle_alpha  79.35478
_cell_angle_beta   78.63932
_cell_angle_gamma  58.11846
_cell_volume       150.42268
_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 0.86447 0.35990 0.35118 1.00000
  Ti2 Ti 0.15221 0.65028 0.64736 1.00000
  Al1 Al 0.36523 0.39259 0.18212 1.00000
  Al2 Al 0.88869 0.87134 0.21911 1.00000
  Al3 Al 0.36201 0.85229 0.23833 1.00000
  Al4 Al 0.65269 0.16935 0.76808 1.00000
  Al5 Al 0.11688 0.17201 0.85510 1.00000
  Al6 Al 0.63414 0.62401 0.82996 1.00000
  H1 H 0.97681 0.89126 0.89179 1.00000
  Ru1 Ru 0.48687 0.01698 0.51696 1.00000
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