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HEAS Data Platform · Materials Science Database

V5(SiGe)2

Alexandria ALEX

Alex-ID: agm003312973 · Space group: Ima2 (#46)

Basic Information

Formula
V5(SiGe)2
Alex-ID
agm003312973
Elements
3
Sites
18
Space group
Ima2 (#46)
Crystal system
orthorhombic
Volume
263.30
ų
Cell a
5.9197
Å
Cell b
6.2421
Å
Cell c
8.3233
Å
α angle
112.02
°
β angle
110.83
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
V5(SiGe)2
V
10.00 · 55.6%
Si
4.00 · 22.2%
Ge
4.00 · 22.2%

Energy & Stability

Energy above hull
0.4021
eV/atom
Formation energy
-0.0651
eV/atom
Corrected total energy
-132.5193
eV
Raw total energy
-132.5193
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
11.1955
Total magnetisation
0.0006
μB

Additional Information

Prototype ID

A2B2C5_198_spg46

Decomposition

V5Si3 V10(SiGe)3 Ge

Computed at

2022-01-22 02:43:43.316626

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: agm003312973).

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 agm003312973
data_agm003312973
_cell_length_a     5.91966
_cell_length_b     6.24213
_cell_length_c     8.32327
_cell_angle_alpha  112.02311
_cell_angle_beta   110.83078
_cell_angle_gamma  90.00000
_cell_volume       263.30247
_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
  V1 V 0.22634 0.62245 0.81776 1.00000
  V2 V 0.77366 0.80469 0.18224 1.00000
  V3 V 0.09142 0.12245 0.81776 1.00000
  V4 V 0.90858 0.30469 0.18224 1.00000
  V5 V 0.31256 0.01484 0.32759 1.00000
  V6 V 0.68744 0.68725 0.67241 1.00000
  V7 V 0.51503 0.51484 0.32759 1.00000
  V8 V 0.48497 0.18725 0.67241 1.00000
  V9 V 0.11789 0.80456 0.50000 1.00000
  V10 V 0.88211 0.30456 0.50000 1.00000
  Si1 Si 0.13446 0.60840 0.16053 1.00000
  Si2 Si 0.86554 0.44787 0.83947 1.00000
  Si3 Si 0.52607 0.10840 0.16053 1.00000
  Si4 Si 0.47393 0.94787 0.83947 1.00000
  Ge1 Ge 0.00000 0.91646 0.00000 1.00000
  Ge2 Ge 0.50000 0.41646 0.00000 1.00000
  Ge3 Ge 0.27309 0.42948 0.50000 1.00000
  Ge4 Ge 0.72691 0.92948 0.50000 1.00000
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