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VBiPd6

Alexandria ALEX

Alex-ID: agm003768435 · Space group: R-3 (#148)

Basic Information

Formula
VBiPd6
Alex-ID
agm003768435
Elements
3
Sites
8
Space group
R-3 (#148)
Crystal system
trigonal
Volume
135.76
ų
Cell a
7.0249
Å
Cell b
7.5436
Å
Cell c
5.1485
Å
α angle
42.98
°
β angle
47.06
°
γ angle
57.52
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
VBiPd6
V
1.00 · 12.5%
Bi
1.00 · 12.5%
Pd
6.00 · 75.0%

Energy & Stability

Energy above hull
0.1424
eV/atom
Formation energy
-0.1061
eV/atom
Corrected total energy
-45.0052
eV
Raw total energy
-45.0052
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0010
eV
DOS at Fermi level
6.6318
Total magnetisation
1.3426
μB

Additional Information

Prototype ID

ABC6_227_spg2

Decomposition

VPd3 BiPd3

Computed at

2022-04-20 07:59:51.121173

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: agm003768435).

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 agm003768435
data_agm003768435
_cell_length_a     7.02493
_cell_length_b     7.54364
_cell_length_c     5.14845
_cell_angle_alpha  42.98384
_cell_angle_beta   47.05789
_cell_angle_gamma  57.51738
_cell_volume       135.76271
_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 0.50000 1.00000
  Bi1 Bi 0.00000 0.00000 0.00000 1.00000
  Pd1 Pd 0.93737 0.45718 0.86157 1.00000
  Pd2 Pd 0.74387 0.93808 0.77594 1.00000
  Pd3 Pd 0.45747 0.25621 0.34786 1.00000
  Pd4 Pd 0.25613 0.06192 0.22406 1.00000
  Pd5 Pd 0.06263 0.54282 0.13843 1.00000
  Pd6 Pd 0.54253 0.74379 0.65214 1.00000
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