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Zr3(CdPb)2

Alexandria ALEX

Alex-ID: agm010109164 · Space group: R-3m (#166)

Basic Information

Formula
Zr3(CdPb)2
Alex-ID
agm010109164
Elements
3
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
162.75
ų
Cell a
8.2358
Å
Cell b
8.2358
Å
Cell c
8.2358
Å
α angle
34.84
°
β angle
34.84
°
γ angle
34.84
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr3(CdPb)2
Zr
3.00 · 42.9%
Cd
2.00 · 28.6%
Pb
2.00 · 28.6%

Energy & Stability

Energy above hull
0.1700
eV/atom
Formation energy
-0.0318
eV/atom
Corrected total energy
-35.1307
eV
Raw total energy
-35.1307
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.7586
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

A2B2C3_261_spg12

Decomposition

Zr5CdPb3 Zr2Cd5Pb Zr5Pb4

Computed at

2024-03-08 23:47:16.384952

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: agm010109164).

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 agm010109164
data_agm010109164
_cell_length_a     8.23582
_cell_length_b     8.23582
_cell_length_c     8.23582
_cell_angle_alpha  34.84061
_cell_angle_beta   34.84061
_cell_angle_gamma  34.84061
_cell_volume       162.74847
_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
  Zr1 Zr 0.00000 0.00000 0.00000 1.00000
  Zr2 Zr 0.42789 0.42789 0.42789 1.00000
  Zr3 Zr 0.57211 0.57211 0.57211 1.00000
  Cd1 Cd 0.84925 0.84925 0.84925 1.00000
  Cd2 Cd 0.15075 0.15075 0.15075 1.00000
  Pb1 Pb 0.28686 0.28686 0.28686 1.00000
  Pb2 Pb 0.71314 0.71314 0.71314 1.00000
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