Navigation

HEAS Data Platform · Materials Science Database

V3(GaMo2)2

Alexandria ALEX

Alex-ID: agm005683068 · Space group: P2_1/c (#14)

Basic Information

Formula
V3(GaMo2)2
Alex-ID
agm005683068
Elements
3
Sites
18
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
273.77
ų
Cell a
4.9189
Å
Cell b
7.0833
Å
Cell c
8.1083
Å
α angle
90.00
°
β angle
90.00
°
γ angle
104.29
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
V3(GaMo2)2
V
6.00 · 33.3%
Ga
4.00 · 22.2%
Mo
8.00 · 44.4%

Energy & Stability

Energy above hull
0.3037
eV/atom
Formation energy
0.1006
eV/atom
Corrected total energy
-151.6672
eV
Raw total energy
-151.6672
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0127
eV
DOS at Fermi level
13.6105
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_1361_spg14

Decomposition

V3Ga2Mo3 VMo2 GaMo3

Computed at

2023-06-29 06:14:20.950489

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: agm005683068).

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 agm005683068
data_agm005683068
_cell_length_a     4.91894
_cell_length_b     7.08329
_cell_length_c     8.10826
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  104.28862
_cell_volume       273.77076
_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 0.50000 0.50000 1.00000
  V2 V 0.50000 0.50000 0.00000 1.00000
  V3 V 0.84923 0.29033 0.82903 1.00000
  V4 V 0.65077 0.70967 0.32903 1.00000
  V5 V 0.15077 0.70967 0.17097 1.00000
  V6 V 0.34923 0.29033 0.67097 1.00000
  Ga1 Ga 0.51410 0.03429 0.25246 1.00000
  Ga2 Ga 0.98590 0.96571 0.75246 1.00000
  Ga3 Ga 0.48590 0.96571 0.74754 1.00000
  Ga4 Ga 0.01410 0.03429 0.24754 1.00000
  Mo1 Mo 0.81077 0.15008 0.51270 1.00000
  Mo2 Mo 0.68923 0.84992 0.01270 1.00000
  Mo3 Mo 0.18923 0.84992 0.48730 1.00000
  Mo4 Mo 0.31077 0.15008 0.98730 1.00000
  Mo5 Mo 0.89170 0.36658 0.15673 1.00000
  Mo6 Mo 0.60830 0.63342 0.65673 1.00000
  Mo7 Mo 0.10830 0.63342 0.84327 1.00000
  Mo8 Mo 0.39170 0.36658 0.34327 1.00000
Get direct link