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Li5VPd6

Alexandria ALEX

Alex-ID: agm006107724 · Space group: Cmmm (#65)

Basic Information

Formula
Li5VPd6
Alex-ID
agm006107724
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
162.73
ų
Cell a
4.2788
Å
Cell b
5.9908
Å
Cell c
6.6997
Å
α angle
90.00
°
β angle
108.64
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li5VPd6
V
1.00 · 8.3%
Pd
6.00 · 50.0%
Li
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0277
eV/atom
Formation energy
-0.3926
eV/atom
Corrected total energy
-54.5560
eV
Raw total energy
-54.5560
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0010
eV
DOS at Fermi level
6.2547
Total magnetisation
1.1459
μB

Additional Information

Prototype ID

AB5C6_47_spg65

Decomposition

V3Pd2 VPd2 LiPd

Computed at

2023-08-30 12:55:19.264889

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: agm006107724).

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 agm006107724
data_agm006107724
_cell_length_a     4.27881
_cell_length_b     5.99082
_cell_length_c     6.69968
_cell_angle_alpha  90.00018
_cell_angle_beta   108.63776
_cell_angle_gamma  90.00005
_cell_volume       162.73048
_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 0.00000 0.00000 0.00000 1.00000
  Pd1 Pd 0.83682 0.75033 0.67172 1.00000
  Pd2 Pd 0.83682 0.24966 0.67172 1.00000
  Pd3 Pd 0.50000 0.24761 0.00000 1.00000
  Pd4 Pd 0.50000 0.75239 1.00000 1.00000
  Pd5 Pd 0.16318 0.75034 0.32828 1.00000
  Pd6 Pd 0.16318 0.24967 0.32828 1.00000
  Li1 Li 0.66528 0.50000 0.33247 1.00000
  Li2 Li 0.33203 0.00001 0.66216 1.00000
  Li3 Li 0.00000 0.50000 0.00000 1.00000
  Li4 Li 0.66797 0.99999 0.33784 1.00000
  Li5 Li 0.33472 0.50000 0.66753 1.00000
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