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Pd2PbSe

Alexandria ALEX

Alex-ID: agm003620109 · Space group: C2/m (#12)

Basic Information

Formula
Pd2PbSe
Alex-ID
agm003620109
Elements
3
Sites
8
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
171.33
ų
Cell a
3.9668
Å
Cell b
6.8964
Å
Cell c
7.2491
Å
α angle
115.01
°
β angle
105.82
°
γ angle
90.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pd2PbSe
Pd
4.00 · 50.0%
Pb
2.00 · 25.0%
Se
2.00 · 25.0%

Energy & Stability

Energy above hull
0.1233
eV/atom
Formation energy
-0.2513
eV/atom
Corrected total energy
-37.1796
eV
Raw total energy
-37.1796
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0439
eV
DOS at Fermi level
3.5060
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_8438_spg12

Decomposition

Pd3(PbSe)2 Pd17Se15 Pd3Pb

Computed at

2022-04-15 02:06:26.704950

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: agm003620109).

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 agm003620109
data_agm003620109
_cell_length_a     3.96678
_cell_length_b     6.89636
_cell_length_c     7.24907
_cell_angle_alpha  115.01003
_cell_angle_beta   105.82340
_cell_angle_gamma  90.11009
_cell_volume       171.33434
_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
  Pd1 Pd 0.29315 0.93957 0.15924 1.00000
  Pd2 Pd 0.03602 0.62503 0.64668 1.00000
  Pd3 Pd 0.62479 0.93455 0.82424 1.00000
  Pd4 Pd 0.36772 0.61991 0.31163 1.00000
  Pb1 Pb 0.70202 0.59651 0.97852 1.00000
  Pb2 Pb 0.95894 0.96303 0.49240 1.00000
  Se1 Se 0.20287 0.18126 0.97901 1.00000
  Se2 Se 0.45792 0.37830 0.49194 1.00000
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