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V6Ge4Mo

Alexandria ALEX

Alex-ID: agm003661272 · Space group: I-42m (#121)

Basic Information

Formula
V6Ge4Mo
Alex-ID
agm003661272
Elements
3
Sites
11
Space group
I-42m (#121)
Crystal system
tetragonal
Volume
182.21
ų
Cell a
6.4203
Å
Cell b
6.4203
Å
Cell c
6.4203
Å
α angle
87.16
°
β angle
121.65
°
γ angle
121.65
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
V6Ge4Mo
V
6.00 · 54.5%
Ge
4.00 · 36.4%
Mo
1.00 · 9.1%

Energy & Stability

Energy above hull
0.5781
eV/atom
Formation energy
0.2322
eV/atom
Corrected total energy
-81.4578
eV
Raw total energy
-81.4578
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0758
eV
DOS at Fermi level
9.2421
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C6_181_spg121

Decomposition

GeMo3 Ge2Mo V5Ge3

Computed at

2022-04-08 13:51:02.685974

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: agm003661272).

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 agm003661272
data_agm003661272
_cell_length_a     6.42033
_cell_length_b     6.42033
_cell_length_c     6.42033
_cell_angle_alpha  87.15817
_cell_angle_beta   121.65407
_cell_angle_gamma  121.65407
_cell_volume       182.21322
_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 0.00000 0.77347 0.48047 1.00000
  V2 V 0.00000 0.48047 0.77347 1.00000
  V3 V 0.70699 0.22653 0.22653 1.00000
  V4 V 0.50000 0.00000 0.50000 1.00000
  V5 V 0.29301 0.51953 0.51953 1.00000
  V6 V 0.50000 0.50000 0.00000 1.00000
  Ge1 Ge 0.00000 0.12719 0.61724 1.00000
  Ge2 Ge 0.50995 0.38276 0.38276 1.00000
  Ge3 Ge 0.00000 0.61724 0.12719 1.00000
  Ge4 Ge 0.49005 0.87281 0.87281 1.00000
  Mo1 Mo 0.00000 0.00000 0.00000 1.00000
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