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HEAS Data Platform · Materials Science Database

V6Ge2Mo

Alexandria ALEX

Alex-ID: agm005754208 · Space group: C2/m (#12)

Basic Information

Formula
V6Ge2Mo
Alex-ID
agm005754208
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
124.79
ų
Cell a
3.1491
Å
Cell b
7.9432
Å
Cell c
6.5085
Å
α angle
52.35
°
β angle
89.99
°
γ angle
101.44
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
V6Ge2Mo
V
6.00 · 66.7%
Ge
2.00 · 22.2%
Mo
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0806
eV/atom
Formation energy
-0.2254
eV/atom
Corrected total energy
-76.8058
eV
Raw total energy
-76.8058
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0280
eV
DOS at Fermi level
7.9171
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_1792_spg12

Decomposition

VMo2 V3Ge V5Ge3

Computed at

2023-07-12 23:18:26.440957

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: agm005754208).

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 agm005754208
data_agm005754208
_cell_length_a     3.14907
_cell_length_b     7.94325
_cell_length_c     6.50846
_cell_angle_alpha  52.35205
_cell_angle_beta   89.99403
_cell_angle_gamma  101.43717
_cell_volume       124.79256
_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 0.95025 0.40101 0.25273 1.00000
  V2 V 0.04975 0.59899 0.74727 1.00000
  V3 V 0.71397 0.92852 0.41970 1.00000
  V4 V 0.82787 0.15614 0.81968 1.00000
  V5 V 0.17213 0.84386 0.18032 1.00000
  V6 V 0.28603 0.07148 0.58030 1.00000
  Ge1 Ge 0.37478 0.24985 0.06076 1.00000
  Ge2 Ge 0.62522 0.75015 0.93924 1.00000
  Mo1 Mo 0.50000 0.50000 0.50000 1.00000
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