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TiV5Ge6

Alexandria ALEX

Alex-ID: agm003674952 · Space group: C2/m (#12)

Basic Information

Formula
TiV5Ge6
Alex-ID
agm003674952
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
179.19
ų
Cell a
6.7867
Å
Cell b
4.8179
Å
Cell c
7.1433
Å
α angle
70.29
°
β angle
78.73
°
γ angle
54.58
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TiV5Ge6
Ti
1.00 · 8.3%
V
5.00 · 41.7%
Ge
6.00 · 50.0%

Energy & Stability

Energy above hull
0.3078
eV/atom
Formation energy
-0.0751
eV/atom
Corrected total energy
-82.0935
eV
Raw total energy
-82.0935
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0138
eV
DOS at Fermi level
11.8872
Total magnetisation
1.5484
μB

Additional Information

Prototype ID

AB5C6_69_spg12

Decomposition

Ti2V4Ge5 V11Ge8 Ge

Computed at

2022-04-10 05:59:59.410970

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: agm003674952).

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 agm003674952
data_agm003674952
_cell_length_a     6.78674
_cell_length_b     4.81788
_cell_length_c     7.14328
_cell_angle_alpha  70.29169
_cell_angle_beta   78.72924
_cell_angle_gamma  54.58049
_cell_volume       179.19238
_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 0.00000 1.00000
  V1 V 0.50000 0.16314 0.67373 1.00000
  V2 V 1.00000 0.33407 0.33186 1.00000
  V3 V 0.50000 0.50000 0.00000 1.00000
  V4 V 0.00000 0.66593 0.66814 1.00000
  V5 V 0.50000 0.83686 0.32627 1.00000
  Ge1 Ge 0.74349 0.09313 0.33990 1.00000
  Ge2 Ge 0.25651 0.56697 0.33990 1.00000
  Ge3 Ge 0.25065 0.25610 1.00000 1.00000
  Ge4 Ge 0.74935 0.74390 0.00000 1.00000
  Ge5 Ge 0.74349 0.43303 0.66010 1.00000
  Ge6 Ge 0.25651 0.90687 0.66010 1.00000
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