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VIn2Ge

Alexandria ALEX

Alex-ID: agm002901469 · Space group: I-42d (#122)

Basic Information

Formula
VIn2Ge
Alex-ID
agm002901469
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
178.28
ų
Cell a
8.0290
Å
Cell b
8.0290
Å
Cell c
6.3151
Å
α angle
50.53
°
β angle
50.53
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
VIn2Ge
Ge
2.00 · 25.0%
In
4.00 · 50.0%
V
2.00 · 25.0%

Energy & Stability

Energy above hull
0.6455
eV/atom
Formation energy
0.4925
eV/atom
Corrected total energy
-34.6108
eV
Raw total energy
-34.6108
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0289
eV
DOS at Fermi level
8.5443
Total magnetisation
5.3325
μB

Additional Information

Prototype ID

ABC2_185_spg122

Decomposition

V11Ge8 Ge In

Computed at

2020-06-29 08:31:25

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: agm002901469).

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 agm002901469
data_agm002901469
_cell_length_a     8.02898
_cell_length_b     8.02898
_cell_length_c     6.31509
_cell_angle_alpha  50.52826
_cell_angle_beta   50.52826
_cell_angle_gamma  90.00000
_cell_volume       178.27829
_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 0.00000 0.00000 0.00000 1.00000
  Ge2 Ge 0.75000 0.25000 0.50000 1.00000
  In1 In 0.64521 0.12500 0.25000 1.00000
  In2 In 0.10479 0.62500 0.25000 1.00000
  In3 In 0.37500 0.35479 0.75000 1.00000
  In4 In 0.87500 0.89521 0.75000 1.00000
  V1 V 0.50000 0.50000 0.00000 1.00000
  V2 V 0.25000 0.75000 0.50000 1.00000
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