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V12Ge6N

Alexandria ALEX

Alex-ID: agm003687342 · Space group: R-3 (#148)

Basic Information

Formula
V12Ge6N
Alex-ID
agm003687342
Elements
3
Sites
19
Space group
R-3 (#148)
Crystal system
trigonal
Volume
279.27
ų
Cell a
6.6967
Å
Cell b
6.6967
Å
Cell c
6.6967
Å
α angle
101.51
°
β angle
101.51
°
γ angle
101.51
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
V12Ge6N
V
12.00 · 63.2%
Ge
6.00 · 31.6%
N
1.00 · 5.3%

Energy & Stability

Energy above hull
0.3623
eV/atom
Formation energy
-0.1252
eV/atom
Corrected total energy
-147.4579
eV
Raw total energy
-147.4579
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
19.5461
Total magnetisation
-0.0026
μB

Additional Information

Prototype ID

AB6C12_44_spg148

Decomposition

V2N V5Ge3

Computed at

2022-04-13 04:01:19.416140

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: agm003687342).

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 agm003687342
data_agm003687342
_cell_length_a     6.69675
_cell_length_b     6.69675
_cell_length_c     6.69675
_cell_angle_alpha  101.50954
_cell_angle_beta   101.50954
_cell_angle_gamma  101.50954
_cell_volume       279.26573
_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 0.79841 0.59864 0.49987 1.00000
  V2 V 0.49987 0.79841 0.59864 1.00000
  V3 V 0.59864 0.49987 0.79841 1.00000
  V4 V 0.20159 0.40136 0.50013 1.00000
  V5 V 0.50013 0.20159 0.40136 1.00000
  V6 V 0.40136 0.50013 0.20159 1.00000
  V7 V 0.05755 0.02423 0.30681 1.00000
  V8 V 0.97577 0.69319 0.94245 1.00000
  V9 V 0.69319 0.94245 0.97577 1.00000
  V10 V 0.94245 0.97577 0.69319 1.00000
  V11 V 0.02423 0.30681 0.05755 1.00000
  V12 V 0.30681 0.05755 0.02423 1.00000
  Ge1 Ge 0.67479 0.88350 0.32470 1.00000
  Ge2 Ge 0.67530 0.32521 0.11650 1.00000
  Ge3 Ge 0.11650 0.67530 0.32521 1.00000
  Ge4 Ge 0.32521 0.11650 0.67530 1.00000
  Ge5 Ge 0.32470 0.67479 0.88350 1.00000
  Ge6 Ge 0.88350 0.32470 0.67479 1.00000
  N1 N 0.00000 0.00000 0.00000 1.00000
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