Navigation

HEAS Data Platform · Materials Science Database

Nb(V3Ge2)2

Alexandria ALEX

Alex-ID: agm003661271 · Space group: I-42m (#121)

Basic Information

Formula
Nb(V3Ge2)2
Alex-ID
agm003661271
Elements
3
Sites
11
Space group
I-42m (#121)
Crystal system
tetragonal
Volume
184.90
ų
Cell a
6.3717
Å
Cell b
6.3717
Å
Cell c
6.3717
Å
α angle
91.28
°
β angle
119.26
°
γ angle
119.26
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nb(V3Ge2)2
Nb
1.00 · 9.1%
V
6.00 · 54.5%
Ge
4.00 · 36.4%

Energy & Stability

Energy above hull
0.5469
eV/atom
Formation energy
0.1495
eV/atom
Corrected total energy
-81.6065
eV
Raw total energy
-81.6065
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.2801
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB4C6_181_spg121

Decomposition

NbVGe V5Ge3

Computed at

2022-04-26 12:47:09.720609

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: agm003661271).

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 agm003661271
data_agm003661271
_cell_length_a     6.37168
_cell_length_b     6.37168
_cell_length_c     6.37168
_cell_angle_alpha  91.28257
_cell_angle_beta   119.26229
_cell_angle_gamma  119.26229
_cell_volume       184.90321
_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
  Nb1 Nb 0.00000 0.00000 0.00000 1.00000
  V1 V 1.00000 0.77970 0.50255 1.00000
  V2 V 1.00000 0.50255 0.77970 1.00000
  V3 V 0.72286 0.22030 0.22030 1.00000
  V4 V 0.50000 0.00000 0.50000 1.00000
  V5 V 0.27714 0.49745 0.49745 1.00000
  V6 V 0.50000 0.50000 0.00000 1.00000
  Ge1 Ge 0.00000 0.14653 0.61865 1.00000
  Ge2 Ge 0.52788 0.38135 0.38135 1.00000
  Ge3 Ge 0.00000 0.61865 0.14653 1.00000
  Ge4 Ge 0.47212 0.85347 0.85347 1.00000
Get direct link