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P2(Pd2Pb)3

Alexandria ALEX

Alex-ID: agm005609782 · Space group: I4/mmm (#139)

Basic Information

Formula
P2(Pd2Pb)3
Alex-ID
agm005609782
Elements
3
Sites
11
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
207.33
ų
Cell a
4.2437
Å
Cell b
4.2437
Å
Cell c
11.8974
Å
α angle
100.27
°
β angle
100.27
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
P2(Pd2Pb)3
P
2.00 · 18.2%
Pd
6.00 · 54.5%
Pb
3.00 · 27.3%

Energy & Stability

Energy above hull
0.0787
eV/atom
Formation energy
-0.2905
eV/atom
Corrected total energy
-56.2977
eV
Raw total energy
-56.2977
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0952
eV
DOS at Fermi level
6.4528
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C6_166_spg139

Decomposition

PPd3Pb2 P2Pd P6Pd21Pb2

Computed at

2023-06-12 19:09:33.780253

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: agm005609782).

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 agm005609782
data_agm005609782
_cell_length_a     4.24368
_cell_length_b     4.24368
_cell_length_c     11.89745
_cell_angle_alpha  100.27334
_cell_angle_beta   100.27335
_cell_angle_gamma  90.00000
_cell_volume       207.33247
_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
  P1 P 0.45048 0.45048 0.90096 1.00000
  P2 P 0.54952 0.54952 0.09904 1.00000
  Pd1 Pd 0.59743 0.09743 0.19486 1.00000
  Pd2 Pd 0.09743 0.59743 0.19486 1.00000
  Pd3 Pd 0.40257 0.90257 0.80514 1.00000
  Pd4 Pd 0.90257 0.40257 0.80514 1.00000
  Pd5 Pd 0.68085 0.68085 0.36170 1.00000
  Pd6 Pd 0.31915 0.31915 0.63830 1.00000
  Pb1 Pb 0.00000 0.00000 0.00000 1.00000
  Pb2 Pb 0.80339 0.80339 0.60678 1.00000
  Pb3 Pb 0.19661 0.19661 0.39322 1.00000
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