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V6SnRu

Alexandria ALEX

Alex-ID: agm005807759 · Space group: C2 (#5)

Basic Information

Formula
V6SnRu
Alex-ID
agm005807759
Elements
3
Sites
8
Space group
C2 (#5)
Crystal system
monoclinic
Volume
116.74
ų
Cell a
4.5400
Å
Cell b
5.6281
Å
Cell c
5.6281
Å
α angle
124.36
°
β angle
94.87
°
γ angle
94.87
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
V6SnRu
V
6.00 · 75.0%
Sn
1.00 · 12.5%
Ru
1.00 · 12.5%

Energy & Stability

Energy above hull
0.2123
eV/atom
Formation energy
0.0257
eV/atom
Corrected total energy
-67.7846
eV
Raw total energy
-67.7846
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0127
eV
DOS at Fermi level
8.9701
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_685_spg5

Decomposition

V4Ru VSn2 V3Sn

Computed at

2023-07-25 07:02:40.470981

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: agm005807759).

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 agm005807759
data_agm005807759
_cell_length_a     4.53996
_cell_length_b     5.62809
_cell_length_c     5.62809
_cell_angle_alpha  124.35854
_cell_angle_beta   94.86662
_cell_angle_gamma  94.86666
_cell_volume       116.73624
_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 0.52429 0.95362 0.58469 1.00000
  V2 V 0.47571 0.41531 0.04638 1.00000
  V3 V 0.50000 0.42269 0.57731 1.00000
  V4 V 0.98727 0.55204 0.91414 1.00000
  V5 V 0.01273 0.08586 0.44796 1.00000
  V6 V 0.00000 0.06700 0.93300 1.00000
  Sn1 Sn 0.00000 0.57616 0.42384 1.00000
  Ru1 Ru 0.50000 0.92733 0.07267 1.00000
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