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Nb6V8Sn

Alexandria ALEX

Alex-ID: agm072936360 · Space group: R-3 (#148)

Basic Information

Formula
Nb6V8Sn
Alex-ID
agm072936360
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
248.55
ų
Cell a
6.8977
Å
Cell b
6.8977
Å
Cell c
6.8977
Å
α angle
63.21
°
β angle
63.21
°
γ angle
63.21
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nb6V8Sn
Nb
6.00 · 40.0%
V
8.00 · 53.3%
Sn
1.00 · 6.7%

Energy & Stability

Energy above hull
0.2583
eV/atom
Formation energy
0.1709
eV/atom
Corrected total energy
-134.8073
eV
Raw total energy
-134.8073
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
20.3722
Total magnetisation
-0.0007
μB

Additional Information

Prototype ID

AB6C8_45_spg148

Decomposition

V11Sn NbV2 Nb3Sn

Computed at

2024-10-08 11:00:54.590416

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: agm072936360).

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 agm072936360
data_agm072936360
_cell_length_a     6.89767
_cell_length_b     6.89767
_cell_length_c     6.89767
_cell_angle_alpha  63.20731
_cell_angle_beta   63.20731
_cell_angle_gamma  63.20731
_cell_volume       248.55179
_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
  Nb1 Nb 0.14677 0.62069 0.39298 1.00000
  Nb2 Nb 0.39298 0.14677 0.62069 1.00000
  Nb3 Nb 0.62069 0.39298 0.14677 1.00000
  Nb4 Nb 0.85323 0.37931 0.60702 1.00000
  Nb5 Nb 0.60702 0.85323 0.37931 1.00000
  Nb6 Nb 0.37931 0.60702 0.85323 1.00000
  V1 V 0.24792 0.24792 0.24792 1.00000
  V2 V 0.75208 0.75208 0.75208 1.00000
  V3 V 0.89253 0.11273 0.38413 1.00000
  V4 V 0.38413 0.89253 0.11273 1.00000
  V5 V 0.11273 0.38413 0.89253 1.00000
  V6 V 0.10747 0.88727 0.61587 1.00000
  V7 V 0.61587 0.10747 0.88727 1.00000
  V8 V 0.88727 0.61587 0.10747 1.00000
  Sn1 Sn 0.00000 0.00000 0.00000 1.00000
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