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V6Sn2H

Alexandria ALEX

Alex-ID: agm005809653 · Space group: Fm-3m (#225)

Basic Information

Formula
V6Sn2H
Alex-ID
agm005809653
Elements
3
Sites
9
Space group
Fm-3m (#225)
Crystal system
cubic
Volume
123.91
ų
Cell a
5.5957
Å
Cell b
5.5957
Å
Cell c
5.5967
Å
α angle
59.99
°
β angle
59.99
°
γ angle
60.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
V6Sn2H
V
6.00 · 66.7%
Sn
2.00 · 22.2%
H
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0395
eV/atom
Formation energy
-0.0842
eV/atom
Corrected total energy
-66.7150
eV
Raw total energy
-66.7150
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.3093
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_1731_spg139

Decomposition

V3SnH V3Sn

Computed at

2023-07-12 19:56:25.685794

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: agm005809653).

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 agm005809653
data_agm005809653
_cell_length_a     5.59568
_cell_length_b     5.59568
_cell_length_c     5.59671
_cell_angle_alpha  59.99237
_cell_angle_beta   59.99237
_cell_angle_gamma  60.01149
_cell_volume       123.91141
_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 0.24494 0.24494 0.75489 1.00000
  V2 V 0.24502 0.75494 0.24503 1.00000
  V3 V 0.75498 0.24506 0.75497 1.00000
  V4 V 0.75494 0.24502 0.24503 1.00000
  V5 V 0.24506 0.75498 0.75497 1.00000
  V6 V 0.75506 0.75506 0.24511 1.00000
  Sn1 Sn 0.24998 0.24998 0.24988 1.00000
  Sn2 Sn 0.75002 0.75002 0.75012 1.00000
  H1 H 0.50000 0.50000 0.50000 1.00000
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