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Ti6GaH2

Alexandria ALEX

Alex-ID: agm003504682 · Space group: C2/m (#12)

Basic Information

Formula
Ti6GaH2
Alex-ID
agm003504682
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
131.54
ų
Cell a
4.1389
Å
Cell b
5.4130
Å
Cell c
6.6831
Å
α angle
83.88
°
β angle
71.96
°
γ angle
67.52
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti6GaH2
Ti
6.00 · 66.7%
Ga
1.00 · 11.1%
H
2.00 · 22.2%

Energy & Stability

Energy above hull
0.2194
eV/atom
Formation energy
-0.1251
eV/atom
Corrected total energy
-58.0041
eV
Raw total energy
-58.0041
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.1391
Total magnetisation
-0.0008
μB

Additional Information

Prototype ID

AB2C6_1218_spg12

Decomposition

Ti3GaH Ti TiH2

Computed at

2022-02-24 20:59:05.258884

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: agm003504682).

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 agm003504682
data_agm003504682
_cell_length_a     4.13888
_cell_length_b     5.41301
_cell_length_c     6.68308
_cell_angle_alpha  83.88371
_cell_angle_beta   71.96163
_cell_angle_gamma  67.52323
_cell_volume       131.54039
_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 0.67539 0.79588 0.85335 1.00000
  Ti2 Ti 0.32461 0.20412 0.14665 1.00000
  Ti3 Ti 0.01560 0.81024 0.15857 1.00000
  Ti4 Ti 0.34629 0.82096 0.48647 1.00000
  Ti5 Ti 0.98440 0.18976 0.84143 1.00000
  Ti6 Ti 0.65371 0.17904 0.51353 1.00000
  Ga1 Ga 0.00000 0.50000 0.50000 1.00000
  H1 H 0.17538 0.81126 0.83799 1.00000
  H2 H 0.82462 0.18874 0.16201 1.00000
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