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Al3V6Ge

Alexandria ALEX

Alex-ID: agm003573408 · Space group: Cmc2_1 (#36)

Basic Information

Formula
Al3V6Ge
Alex-ID
agm003573408
Elements
3
Sites
20
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
296.88
ų
Cell a
5.3857
Å
Cell b
7.9471
Å
Cell c
7.9471
Å
α angle
119.21
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al3V6Ge
Al
6.00 · 30.0%
V
12.00 · 60.0%
Ge
2.00 · 10.0%

Energy & Stability

Energy above hull
0.3344
eV/atom
Formation energy
0.0433
eV/atom
Corrected total energy
-140.2658
eV
Raw total energy
-140.2658
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
16.4721
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

AB3C6_279_spg36

Decomposition

V3Ge AlV

Computed at

2022-03-27 20:27:05.064615

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: agm003573408).

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 agm003573408
data_agm003573408
_cell_length_a     5.38569
_cell_length_b     7.94712
_cell_length_c     7.94712
_cell_angle_alpha  119.21322
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       296.87982
_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 0.52364 0.91086 0.71345 1.00000
  Al2 Al 0.02364 0.71345 0.91086 1.00000
  Al3 Al 0.09517 0.38145 0.61855 1.00000
  Al4 Al 0.59517 0.61855 0.38145 1.00000
  Al5 Al 0.02364 0.08914 0.28655 1.00000
  Al6 Al 0.52364 0.28655 0.08914 1.00000
  V1 V 0.05266 0.77731 0.61904 1.00000
  V2 V 0.55266 0.61904 0.77731 1.00000
  V3 V 0.33854 0.53433 0.00697 1.00000
  V4 V 0.83854 0.00697 0.53433 1.00000
  V5 V 0.34820 0.96628 0.03372 1.00000
  V6 V 0.56125 0.27176 0.72824 1.00000
  V7 V 0.06125 0.72824 0.27176 1.00000
  V8 V 0.84820 0.03372 0.96628 1.00000
  V9 V 0.33854 0.99303 0.46567 1.00000
  V10 V 0.83854 0.46567 0.99303 1.00000
  V11 V 0.05266 0.38096 0.22269 1.00000
  V12 V 0.55266 0.22269 0.38096 1.00000
  Ge1 Ge 0.15107 0.17131 0.82869 1.00000
  Ge2 Ge 0.65107 0.82869 0.17131 1.00000
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