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V3Cd3Pb2

Alexandria ALEX

Alex-ID: agm012811083 · Space group: Pmmn (#59)

Basic Information

Formula
V3Cd3Pb2
Alex-ID
agm012811083
Elements
3
Sites
16
Space group
Pmmn (#59)
Crystal system
orthorhombic
Volume
350.83
ų
Cell a
13.2590
Å
Cell b
5.9746
Å
Cell c
4.4287
Å
α angle
89.99
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
V3Cd3Pb2
V
6.00 · 37.5%
Cd
6.00 · 37.5%
Pb
4.00 · 25.0%

Energy & Stability

Energy above hull
0.3688
eV/atom
Formation energy
0.3688
eV/atom
Corrected total energy
-69.1859
eV
Raw total energy
-69.1859
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.8023
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C3_200_spg2

Decomposition

V Cd Pb

Computed at

2024-06-02 07:07:07.734536

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: agm012811083).

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 agm012811083
data_agm012811083
_cell_length_a     13.25900
_cell_length_b     5.97464
_cell_length_c     4.42868
_cell_angle_alpha  89.98791
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       350.82969
_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 0.66966 0.01047 0.24995 1.00000
  V2 V 0.16966 0.98953 0.75005 1.00000
  V3 V 0.83034 0.01047 0.24995 1.00000
  V4 V 0.33034 0.98953 0.75005 1.00000
  V5 V 0.75000 0.87563 0.74977 1.00000
  V6 V 0.25000 0.12437 0.25023 1.00000
  Cd1 Cd 0.54191 0.78662 0.74992 1.00000
  Cd2 Cd 0.04191 0.21338 0.25008 1.00000
  Cd3 Cd 0.95809 0.78662 0.74992 1.00000
  Cd4 Cd 0.45809 0.21338 0.25008 1.00000
  Cd5 Cd 0.75000 0.54707 0.24984 1.00000
  Cd6 Cd 0.25000 0.45293 0.75016 1.00000
  Pb1 Pb 0.11902 0.69969 0.25014 1.00000
  Pb2 Pb 0.61902 0.30031 0.74986 1.00000
  Pb3 Pb 0.38098 0.69969 0.25014 1.00000
  Pb4 Pb 0.88098 0.30031 0.74986 1.00000
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