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V2Ge2Mo

Alexandria ALEX

Alex-ID: agm003025596 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
V2Ge2Mo
Alex-ID
agm003025596
Elements
3
Sites
10
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
146.12
ų
Cell a
6.6482
Å
Cell b
6.6482
Å
Cell c
3.3060
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
V2Ge2Mo
Mo
2.00 · 20.0%
Ge
4.00 · 40.0%
V
4.00 · 40.0%

Energy & Stability

Energy above hull
0.1361
eV/atom
Formation energy
-0.1627
eV/atom
Corrected total energy
-78.2335
eV
Raw total energy
-78.2335
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0036
eV
DOS at Fermi level
8.5729
Total magnetisation
0.0008
μB

Additional Information

Prototype ID

AB2C2_3_spg127

Decomposition

GeMo3 Ge2Mo V5Ge3

Computed at

2020-06-26 21:29:09

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: agm003025596).

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 agm003025596
data_agm003025596
_cell_length_a     6.64821
_cell_length_b     6.64821
_cell_length_c     3.30600
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       146.12093
_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
  Mo1 Mo 0.00000 0.00000 0.00000 1.00000
  Mo2 Mo 0.50000 0.50000 0.00000 1.00000
  Ge1 Ge 0.36310 0.86310 0.00000 1.00000
  Ge2 Ge 0.86310 0.63690 0.00000 1.00000
  Ge3 Ge 0.63690 0.13690 0.00000 1.00000
  Ge4 Ge 0.13690 0.36310 0.00000 1.00000
  V1 V 0.16270 0.66270 0.50000 1.00000
  V2 V 0.66270 0.83730 0.50000 1.00000
  V3 V 0.83730 0.33730 0.50000 1.00000
  V4 V 0.33730 0.16270 0.50000 1.00000
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