Navigation

HEAS Data Platform · Materials Science Database

V12GeC4

Alexandria ALEX

Alex-ID: agm003589124 · Space group: Im-3 (#204)

Basic Information

Formula
V12GeC4
Alex-ID
agm003589124
Elements
3
Sites
17
Space group
Im-3 (#204)
Crystal system
cubic
Volume
204.88
ų
Cell a
6.4324
Å
Cell b
6.4324
Å
Cell c
6.4324
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
V12GeC4
V
12.00 · 70.6%
Ge
1.00 · 5.9%
C
4.00 · 23.5%

Energy & Stability

Energy above hull
0.1207
eV/atom
Formation energy
-0.2974
eV/atom
Corrected total energy
-155.9916
eV
Raw total energy
-155.9916
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.5345
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB4C12_14_spg204

Decomposition

V13Ge3 V3Ge V2C

Computed at

2022-04-03 23:55:51.182716

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: agm003589124).

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 agm003589124
data_agm003589124
_cell_length_a     6.43238
_cell_length_b     6.43238
_cell_length_c     6.43238
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       204.87681
_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 0.82571 0.31859 0.14430 1.00000
  V2 V 0.31859 0.49288 0.17429 1.00000
  V3 V 0.85570 0.17429 0.68141 1.00000
  V4 V 0.31859 0.14430 0.82571 1.00000
  V5 V 0.14430 0.82571 0.31859 1.00000
  V6 V 0.68141 0.50712 0.82571 1.00000
  V7 V 0.49288 0.17429 0.31859 1.00000
  V8 V 0.50712 0.82571 0.68141 1.00000
  V9 V 0.68141 0.85570 0.17429 1.00000
  V10 V 0.82571 0.68141 0.50712 1.00000
  V11 V 0.17429 0.31859 0.49288 1.00000
  V12 V 0.17429 0.68141 0.85570 1.00000
  Ge1 Ge 0.00000 0.00000 0.00000 1.00000
  C1 C 0.00000 0.50000 0.00000 1.00000
  C2 C 0.50000 0.00000 0.00000 1.00000
  C3 C 0.50000 0.50000 0.50000 1.00000
  C4 C 0.00000 0.00000 0.50000 1.00000
Get direct link