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Ti6Ge2H

Alexandria ALEX

Alex-ID: agm006431090 · Space group: Fm-3m (#225)

Basic Information

Formula
Ti6Ge2H
Alex-ID
agm006431090
Elements
3
Sites
9
Space group
Fm-3m (#225)
Crystal system
cubic
Volume
130.20
ų
Cell a
5.6891
Å
Cell b
5.6891
Å
Cell c
5.6891
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti6Ge2H
Ti
6.00 · 66.7%
Ge
2.00 · 22.2%
H
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0536
eV/atom
Formation energy
-0.4574
eV/atom
Corrected total energy
-63.9610
eV
Raw total energy
-63.9610
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.5656
Total magnetisation
-0.0018
μB

Additional Information

Prototype ID

AB2C6_1731_spg139

Decomposition

Ti5Ge3 Ti TiH2

Computed at

2024-03-02 14:16:16.244451

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: agm006431090).

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 agm006431090
data_agm006431090
_cell_length_a     5.68911
_cell_length_b     5.68911
_cell_length_c     5.68911
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       130.20185
_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 0.24782 0.75218 0.24782 1.00000
  Ti2 Ti 0.75218 0.24782 0.24782 1.00000
  Ti3 Ti 0.24782 0.75218 0.75218 1.00000
  Ti4 Ti 0.24782 0.24782 0.75218 1.00000
  Ti5 Ti 0.75218 0.75218 0.24782 1.00000
  Ti6 Ti 0.75218 0.24782 0.75218 1.00000
  Ge1 Ge 0.25000 0.25000 0.25000 1.00000
  Ge2 Ge 0.75000 0.75000 0.75000 1.00000
  H1 H 0.50000 0.50000 0.50000 1.00000
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