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Al3V3CuGe2

Alexandria ALEX

Alex-ID: agm002248982 · Space group: P-62m (#189)

Alexandria Database API

Basic Information

Formula
Al3V3CuGe2
Alex-ID
agm002248982
Elements
4
Sites
9
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
128.44
ų
Cell a
3.3718
Å
Cell b
6.6322
Å
Cell c
6.6322
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al3V3CuGe2
Ge
2.00 · 22.2%
Al
3.00 · 33.3%
Cu
1.00 · 11.1%
V
3.00 · 33.3%

Energy & Stability

Energy above hull
0.1837
eV/atom
Formation energy
-0.1017
eV/atom
Corrected total energy
-52.9024
eV
Raw total energy
-52.9024
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.3206
Total magnetisation
1.4510
μB

Additional Information

Prototype ID

AB2C3D3_0_spg189

Decomposition

Al3V Al9Cu13 V11Ge8 Ge

Computed at

2018-09-30 03:21:12

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: agm002248982).

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 agm002248982
data_agm002248982
_cell_length_a     3.37178
_cell_length_b     6.63224
_cell_length_c     6.63224
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       128.44295
_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
  Ge1 Ge 0.50000 0.33333 0.66667 1.00000
  Ge2 Ge 0.50000 0.66667 0.33333 1.00000
  Al1 Al 0.50000 0.74351 0.74351 1.00000
  Al2 Al 0.50000 0.25649 0.00000 1.00000
  Al3 Al 0.50000 0.00000 0.25649 1.00000
  Cu1 Cu 0.00000 0.00000 0.00000 1.00000
  V1 V 0.00000 1.00000 0.59868 1.00000
  V2 V 0.00000 0.59868 1.00000 1.00000
  V3 V 0.00000 0.40132 0.40132 1.00000
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