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V3CdPd12

Alexandria ALEX

Alex-ID: agm043686629 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
V3CdPd12
Alex-ID
agm043686629
Elements
3
Sites
16
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
242.61
ų
Cell a
3.9219
Å
Cell b
3.9219
Å
Cell c
15.7730
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
V3CdPd12
V
3.00 · 18.8%
Cd
1.00 · 6.3%
Pd
12.00 · 75.0%

Energy & Stability

Energy above hull
0.0097
eV/atom
Formation energy
-0.2552
eV/atom
Corrected total energy
-94.6766
eV
Raw total energy
-94.6766
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.3657
Total magnetisation
2.0814
μB

Additional Information

Prototype ID

AB3C12_232_spg47

Decomposition

VPd3 VCdPd6

Computed at

2025-03-13 02:36:14

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: agm043686629).

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 agm043686629
data_agm043686629
_cell_length_a     3.92192
_cell_length_b     3.92192
_cell_length_c     15.77297
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       242.61182
_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 0.24865 1.00000
  V2 V 0.50000 0.50000 0.50000 1.00000
  V3 V 0.50000 0.50000 0.75135 1.00000
  Cd1 Cd 0.50000 0.50000 0.00000 1.00000
  Pd1 Pd 0.00000 0.00000 0.00000 1.00000
  Pd2 Pd 0.00000 0.00000 0.25673 1.00000
  Pd3 Pd 0.00000 0.00000 0.50000 1.00000
  Pd4 Pd 0.00000 0.00000 0.74327 1.00000
  Pd5 Pd 0.00000 0.50000 0.13609 1.00000
  Pd6 Pd 0.00000 0.50000 0.37786 1.00000
  Pd7 Pd 0.00000 0.50000 0.62214 1.00000
  Pd8 Pd 0.00000 0.50000 0.86391 1.00000
  Pd9 Pd 0.50000 0.00000 0.13609 1.00000
  Pd10 Pd 0.50000 0.00000 0.37786 1.00000
  Pd11 Pd 0.50000 0.00000 0.62214 1.00000
  Pd12 Pd 0.50000 0.00000 0.86391 1.00000
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