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HEAS Data Platform · Materials Science Database

Ba4VSn12

Alexandria ALEX

Alex-ID: agm099508331 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
Ba4VSn12
Alex-ID
agm099508331
Elements
3
Sites
17
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
506.60
ų
Cell a
9.9186
Å
Cell b
9.9186
Å
Cell c
5.1495
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba4VSn12
Ba
4.00 · 23.5%
V
1.00 · 5.9%
Sn
12.00 · 70.6%

Energy & Stability

Energy above hull
0.0709
eV/atom
Formation energy
-0.3534
eV/atom
Corrected total energy
-70.8511
eV
Raw total energy
-70.8511
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.2078
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

AB4C12_333_spg123

Decomposition

BaSn5 VSn2 BaSn2

Computed at

2025-04-21 12:54:19

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: agm099508331).

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 agm099508331
data_agm099508331
_cell_length_a     9.91855
_cell_length_b     9.91855
_cell_length_c     5.14950
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       506.59556
_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
  Ba1 Ba 0.75048 0.75048 0.00000 1.00000
  Ba2 Ba 0.24952 0.75048 0.00000 1.00000
  Ba3 Ba 0.75048 0.24952 0.00000 1.00000
  Ba4 Ba 0.24952 0.24952 0.00000 1.00000
  V1 V 0.00000 0.00000 0.50000 1.00000
  Sn1 Sn 0.00000 0.71703 0.50000 1.00000
  Sn2 Sn 0.50000 0.75708 0.50000 1.00000
  Sn3 Sn 0.00000 0.28297 0.50000 1.00000
  Sn4 Sn 0.50000 0.24292 0.50000 1.00000
  Sn5 Sn 0.71703 0.00000 0.50000 1.00000
  Sn6 Sn 0.28297 0.00000 0.50000 1.00000
  Sn7 Sn 0.75708 0.50000 0.50000 1.00000
  Sn8 Sn 0.24292 0.50000 0.50000 1.00000
  Sn9 Sn 0.00000 0.00000 0.00000 1.00000
  Sn10 Sn 0.50000 0.00000 0.00000 1.00000
  Sn11 Sn 0.00000 0.50000 0.00000 1.00000
  Sn12 Sn 0.50000 0.50000 0.00000 1.00000
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