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HEAS Data Platform · Materials Science Database

Ti3(VGe)4

Alexandria ALEX

Alex-ID: agm003377063 · Space group: Immm (#71)

Basic Information

Formula
Ti3(VGe)4
Alex-ID
agm003377063
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
171.54
ų
Cell a
3.3475
Å
Cell b
7.7015
Å
Cell c
7.8679
Å
α angle
119.30
°
β angle
102.28
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti3(VGe)4
Ti
3.00 · 27.3%
V
4.00 · 36.4%
Ge
4.00 · 36.4%

Energy & Stability

Energy above hull
0.1665
eV/atom
Formation energy
-0.3783
eV/atom
Corrected total energy
-82.7894
eV
Raw total energy
-82.7894
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0122
eV
DOS at Fermi level
7.3687
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

A3B4C4_71_spg71

Decomposition

Ti3V2Ge3 V3Ge V5Ge3

Computed at

2022-02-09 07:23:39.433731

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: agm003377063).

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 agm003377063
data_agm003377063
_cell_length_a     3.34751
_cell_length_b     7.70149
_cell_length_c     7.86786
_cell_angle_alpha  119.30294
_cell_angle_beta   102.28259
_cell_angle_gamma  90.00000
_cell_volume       171.54139
_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 0.11532 0.11532 0.23064 1.00000
  Ti2 Ti 0.88468 0.88468 0.76936 1.00000
  Ti3 Ti 0.00000 0.50000 0.00000 1.00000
  V1 V 0.32096 0.10975 0.64193 1.00000
  V2 V 0.67904 0.46782 0.35807 1.00000
  V3 V 0.67904 0.89025 0.35807 1.00000
  V4 V 0.32096 0.53218 0.64193 1.00000
  Ge1 Ge 0.22924 0.72924 0.45847 1.00000
  Ge2 Ge 0.77076 0.27076 0.54153 1.00000
  Ge3 Ge 0.50000 0.79864 0.00000 1.00000
  Ge4 Ge 0.50000 0.20136 1.00000 1.00000
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