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V2CuPd6

Alexandria ALEX

Alex-ID: agm005677753 · Space group: Fmmm (#69)

Basic Information

Formula
V2CuPd6
Alex-ID
agm005677753
Elements
3
Sites
9
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
132.11
ų
Cell a
3.9583
Å
Cell b
5.9589
Å
Cell c
6.2594
Å
α angle
83.97
°
β angle
71.57
°
γ angle
70.60
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
V2CuPd6
V
2.00 · 22.2%
Cu
1.00 · 11.1%
Pd
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0187
eV/atom
Formation energy
-0.2041
eV/atom
Corrected total energy
-55.3907
eV
Raw total energy
-55.3907
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0015
eV
DOS at Fermi level
5.6310
Total magnetisation
3.1454
μB

Additional Information

Prototype ID

AB2C6_1041_spg69

Decomposition

V(CuPd3)2 VPd2

Computed at

2023-07-09 19:55:58.050362

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: agm005677753).

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 agm005677753
data_agm005677753
_cell_length_a     3.95825
_cell_length_b     5.95893
_cell_length_c     6.25939
_cell_angle_alpha  83.97442
_cell_angle_beta   71.56764
_cell_angle_gamma  70.60203
_cell_volume       132.11463
_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 0.33623 0.50001 0.82752 1.00000
  V2 V 0.66377 0.49999 0.17248 1.00000
  Cu1 Cu 0.00000 0.50000 0.50000 1.00000
  Pd1 Pd 0.98824 0.18866 0.83486 1.00000
  Pd2 Pd 0.32313 0.18864 0.16510 1.00000
  Pd3 Pd 0.67687 0.81136 0.83490 1.00000
  Pd4 Pd 0.34189 0.81619 0.50002 1.00000
  Pd5 Pd 0.65811 0.18381 0.49998 1.00000
  Pd6 Pd 0.01176 0.81134 0.16514 1.00000
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