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VSnPd5

Alexandria ALEX

Alex-ID: agm005802643 · Space group: P4/mmm (#123)

Basic Information

Formula
VSnPd5
Alex-ID
agm005802643
Elements
3
Sites
7
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
118.86
ų
Cell a
4.5535
Å
Cell b
4.5535
Å
Cell c
5.7326
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
VSnPd5
V
1.00 · 14.3%
Sn
1.00 · 14.3%
Pd
5.00 · 71.4%

Energy & Stability

Energy above hull
0.2216
eV/atom
Formation energy
-0.1843
eV/atom
Corrected total energy
-40.3755
eV
Raw total energy
-40.3755
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0098
eV
DOS at Fermi level
5.1233
Total magnetisation
1.1848
μB

Additional Information

Prototype ID

ABC5_117_spg123

Decomposition

SnPd3 VPd2

Computed at

2023-07-15 08:08:07.305939

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: agm005802643).

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 agm005802643
data_agm005802643
_cell_length_a     4.55347
_cell_length_b     4.55347
_cell_length_c     5.73256
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       118.85961
_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 0.50000 0.50000 0.00000 1.00000
  Sn1 Sn 0.00000 0.00000 0.50000 1.00000
  Pd1 Pd 0.00000 0.50000 0.76680 1.00000
  Pd2 Pd 0.00000 0.50000 0.23320 1.00000
  Pd3 Pd 0.50000 0.00000 0.76680 1.00000
  Pd4 Pd 0.50000 0.00000 0.23320 1.00000
  Pd5 Pd 0.50000 0.50000 0.50000 1.00000
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