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Ti8GeO2

Alexandria ALEX

Alex-ID: agm003534656 · Space group: C2/m (#12)

Basic Information

Formula
Ti8GeO2
Alex-ID
agm003534656
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
160.14
ų
Cell a
4.3559
Å
Cell b
6.5523
Å
Cell c
6.5523
Å
α angle
120.97
°
β angle
91.46
°
γ angle
91.46
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti8GeO2
Ti
8.00 · 72.7%
Ge
1.00 · 9.1%
O
2.00 · 18.2%

Energy & Stability

Energy above hull
0.3044
eV/atom
Formation energy
-1.0091
eV/atom
Corrected total energy
-88.7927
eV
Raw total energy
-87.3881
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0009
eV
DOS at Fermi level
7.3749
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C8_432_spg12

Decomposition

Ti6O Ti3O Ti5Ge3

Computed at

2022-04-25 19:02:27.664853

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: agm003534656).

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 agm003534656
data_agm003534656
_cell_length_a     4.35594
_cell_length_b     6.55228
_cell_length_c     6.55228
_cell_angle_alpha  120.96855
_cell_angle_beta   91.46117
_cell_angle_gamma  91.46117
_cell_volume       160.13731
_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 0.93430 0.87505 0.61032 1.00000
  Ti2 Ti 0.93430 0.61032 0.87505 1.00000
  Ti3 Ti 0.35903 0.62510 0.62510 1.00000
  Ti4 Ti 0.50000 0.75557 0.24443 1.00000
  Ti5 Ti 0.50000 0.24443 0.75557 1.00000
  Ti6 Ti 0.64097 0.37490 0.37490 1.00000
  Ti7 Ti 0.06570 0.38968 0.12495 1.00000
  Ti8 Ti 0.06570 0.12495 0.38968 1.00000
  Ge1 Ge 0.50000 0.00000 0.00000 1.00000
  O1 O 0.00000 0.24303 0.75697 1.00000
  O2 O 0.00000 0.75697 0.24303 1.00000
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