Navigation

HEAS Data Platform · Materials Science Database

TiGeF5

Alexandria ALEX

Alex-ID: agm028839293 · Space group: C2/c (#15)

Basic Information

Formula
TiGeF5
Alex-ID
agm028839293
Elements
3
Sites
14
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
218.62
ų
Cell a
5.5483
Å
Cell b
5.5483
Å
Cell c
7.7927
Å
α angle
73.69
°
β angle
73.69
°
γ angle
77.72
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TiGeF5
Ti
2.00 · 14.3%
Ge
2.00 · 14.3%
F
10.00 · 71.4%

Energy & Stability

Energy above hull
0.0773
eV/atom
Formation energy
-3.0946
eV/atom
Corrected total energy
-82.5538
eV
Raw total energy
-82.5538
eV

Electronic Structure

Indirect band gap
0.1877
eV
Direct band gap
0.2133
eV
DOS at Fermi level
4.1510
Total magnetisation
2.0000
μB

Additional Information

Prototype ID

ABC5_253_spg2

Decomposition

TiGeF6 TiF4 Ge

Computed at

2024-10-15 10:19:42.807332

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: agm028839293).

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 agm028839293
data_agm028839293
_cell_length_a     5.54834
_cell_length_b     5.54834
_cell_length_c     7.79270
_cell_angle_alpha  73.68678
_cell_angle_beta   73.68678
_cell_angle_gamma  77.71615
_cell_volume       218.61833
_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 0.00000 0.00000 0.50000 1.00000
  Ti2 Ti 0.00000 0.00000 0.00000 1.00000
  Ge1 Ge 0.47935 0.52065 0.25000 1.00000
  Ge2 Ge 0.52065 0.47935 0.75000 1.00000
  F1 F 0.18595 0.28283 0.41364 1.00000
  F2 F 0.24582 0.68142 0.08694 1.00000
  F3 F 0.28283 0.18595 0.91364 1.00000
  F4 F 0.92727 0.07273 0.25000 1.00000
  F5 F 0.31858 0.75418 0.41306 1.00000
  F6 F 0.68142 0.24582 0.58694 1.00000
  F7 F 0.07273 0.92727 0.75000 1.00000
  F8 F 0.71717 0.81405 0.08636 1.00000
  F9 F 0.75418 0.31858 0.91306 1.00000
  F10 F 0.81405 0.71717 0.58636 1.00000
Get direct link