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VGeI4

Alexandria ALEX

Alex-ID: agm005788674 · Space group: C2/m (#12)

Basic Information

Formula
VGeI4
Alex-ID
agm005788674
Elements
3
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
225.97
ų
Cell a
4.1927
Å
Cell b
8.5695
Å
Cell c
7.3309
Å
α angle
116.86
°
β angle
90.00
°
γ angle
104.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
VGeI4
V
1.00 · 16.7%
Ge
1.00 · 16.7%
I
4.00 · 66.7%

Energy & Stability

Energy above hull
0.0256
eV/atom
Formation energy
-0.3787
eV/atom
Corrected total energy
-22.2089
eV
Raw total energy
-22.2089
eV

Electronic Structure

Indirect band gap
0.8823
eV
Direct band gap
0.9935
eV
DOS at Fermi level
-0.0211
Total magnetisation
3.0000
μB

Additional Information

Prototype ID

ABC4_123_spg12

Decomposition

V11Ge8 VI3 GeI2

Computed at

2023-07-31 14:37:34.410325

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: agm005788674).

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 agm005788674
data_agm005788674
_cell_length_a     4.19274
_cell_length_b     8.56952
_cell_length_c     7.33086
_cell_angle_alpha  116.86130
_cell_angle_beta   90.00000
_cell_angle_gamma  104.16002
_cell_volume       225.96885
_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 0.50000 0.00000 0.50000 1.00000
  Ge1 Ge 0.00000 0.00000 0.00000 1.00000
  I1 I 0.38555 0.77110 0.06403 1.00000
  I2 I 0.10892 0.21783 0.46306 1.00000
  I3 I 0.61445 0.22890 0.93597 1.00000
  I4 I 0.89108 0.78217 0.53694 1.00000
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