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Ti3V3Ge5

Alexandria ALEX

Alex-ID: agm005286663 · Space group: Immm (#71)

Alexandria Database API

Basic Information

Formula
Ti3V3Ge5
Alex-ID
agm005286663
Elements
3
Sites
22
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
338.83
ų
Cell a
9.2296
Å
Cell b
9.2296
Å
Cell c
9.2296
Å
α angle
147.16
°
β angle
126.53
°
γ angle
64.19
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti3V3Ge5
Ti
6.00 · 27.3%
V
6.00 · 27.3%
Ge
10.00 · 45.5%

Energy & Stability

Energy above hull
0.1586
eV/atom
Formation energy
-0.3952
eV/atom
Corrected total energy
-156.9494
eV
Raw total energy
-156.9494
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0196
eV
DOS at Fermi level
16.5408
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

A3B3C5_121_spg71

Decomposition

Ti2V4Ge5 Ti4V2Ge5

Computed at

2023-05-09 08:05:06.126527

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: agm005286663).

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 agm005286663
data_agm005286663
_cell_length_a     9.22957
_cell_length_b     9.22957
_cell_length_c     9.22957
_cell_angle_alpha  147.15911
_cell_angle_beta   126.52738
_cell_angle_gamma  64.19010
_cell_volume       338.82523
_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 0.65154 0.65154 0.00000 1.00000
  Ti2 Ti 0.34846 0.34846 0.00000 1.00000
  Ti3 Ti 0.50000 0.00000 0.00000 1.00000
  Ti4 Ti 0.00000 0.50000 0.00000 1.00000
  Ti5 Ti 0.00000 0.00000 0.50000 1.00000
  Ti6 Ti 0.50000 0.50000 0.50000 1.00000
  V1 V 0.64857 0.91911 0.72946 1.00000
  V2 V 0.18965 0.91911 0.27054 1.00000
  V3 V 0.81035 0.08089 0.72946 1.00000
  V4 V 0.35143 0.08089 0.27054 1.00000
  V5 V 0.00000 0.75979 0.75979 1.00000
  V6 V 0.00000 0.24021 0.24021 1.00000
  Ge1 Ge 0.30299 0.80299 0.50000 1.00000
  Ge2 Ge 0.69701 0.19701 0.50000 1.00000
  Ge3 Ge 0.50000 0.74375 0.24375 1.00000
  Ge4 Ge 0.50000 0.25625 0.75625 1.00000
  Ge5 Ge 0.83853 0.83853 0.00000 1.00000
  Ge6 Ge 0.16147 0.16147 0.00000 1.00000
  Ge7 Ge 0.29171 0.60288 0.68883 1.00000
  Ge8 Ge 0.91405 0.60288 0.31117 1.00000
  Ge9 Ge 0.08595 0.39712 0.68883 1.00000
  Ge10 Ge 0.70829 0.39712 0.31117 1.00000
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