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Al(V3Ge2)2

Alexandria ALEX

Alex-ID: agm003661295 · Space group: I-42m (#121)

Basic Information

Formula
Al(V3Ge2)2
Alex-ID
agm003661295
Elements
3
Sites
11
Space group
I-42m (#121)
Crystal system
tetragonal
Volume
189.77
ų
Cell a
6.3371
Å
Cell b
6.3371
Å
Cell c
6.3371
Å
α angle
97.57
°
β angle
115.73
°
γ angle
115.73
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al(V3Ge2)2
Al
1.00 · 9.1%
V
6.00 · 54.5%
Ge
4.00 · 36.4%

Energy & Stability

Energy above hull
0.6159
eV/atom
Formation energy
0.2669
eV/atom
Corrected total energy
-73.9907
eV
Raw total energy
-73.9907
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
8.8510
Total magnetisation
3.1344
μB

Additional Information

Prototype ID

AB4C6_181_spg121

Decomposition

Al3V V11Ge8 V5Ge3

Computed at

2022-04-08 10:39:24.594879

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: agm003661295).

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 agm003661295
data_agm003661295
_cell_length_a     6.33713
_cell_length_b     6.33713
_cell_length_c     6.33713
_cell_angle_alpha  97.57004
_cell_angle_beta   115.73001
_cell_angle_gamma  115.73001
_cell_volume       189.77307
_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
  Al1 Al 0.00000 0.00000 0.00000 1.00000
  V1 V 0.00000 0.78254 0.54104 1.00000
  V2 V 0.00000 0.54104 0.78254 1.00000
  V3 V 0.75850 0.21746 0.21746 1.00000
  V4 V 0.50000 0.00000 0.50000 1.00000
  V5 V 0.24150 0.45896 0.45896 1.00000
  V6 V 0.50000 0.50000 0.00000 1.00000
  Ge1 Ge 1.00000 0.16412 0.63021 1.00000
  Ge2 Ge 0.53391 0.36979 0.36979 1.00000
  Ge3 Ge 1.00000 0.63021 0.16412 1.00000
  Ge4 Ge 0.46609 0.83588 0.83588 1.00000
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