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V6Sn2Mo

Alexandria ALEX

Alex-ID: agm005754530 · Space group: C2/m (#12)

Basic Information

Formula
V6Sn2Mo
Alex-ID
agm005754530
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
141.07
ų
Cell a
2.7652
Å
Cell b
8.2365
Å
Cell c
8.2364
Å
α angle
58.02
°
β angle
66.14
°
γ angle
66.14
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
V6Sn2Mo
V
6.00 · 66.7%
Sn
2.00 · 22.2%
Mo
1.00 · 11.1%

Energy & Stability

Energy above hull
0.2404
eV/atom
Formation energy
0.1582
eV/atom
Corrected total energy
-72.1243
eV
Raw total energy
-72.1243
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0010
eV
DOS at Fermi level
8.3460
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_689_spg12

Decomposition

VSn2 V3Sn VMo

Computed at

2023-07-09 20:24:07.293345

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: agm005754530).

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 agm005754530
data_agm005754530
_cell_length_a     2.76523
_cell_length_b     8.23653
_cell_length_c     8.23636
_cell_angle_alpha  58.01914
_cell_angle_beta   66.13870
_cell_angle_gamma  66.13563
_cell_volume       141.07109
_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 0.16033 0.50765 0.17512 1.00000
  V2 V 0.83967 0.49235 0.82488 1.00000
  V3 V 0.83975 0.82488 0.49235 1.00000
  V4 V 0.00003 0.17337 0.82663 1.00000
  V5 V 0.99997 0.82663 0.17337 1.00000
  V6 V 0.16025 0.17512 0.50765 1.00000
  Sn1 Sn 0.13244 0.16929 0.16929 1.00000
  Sn2 Sn 0.86756 0.83071 0.83071 1.00000
  Mo1 Mo 0.50000 0.50000 0.50000 1.00000
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