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Pm3(PdPb)4

Alexandria ALEX

Alex-ID: agm003379355 · Space group: Immm (#71)

Basic Information

Formula
Pm3(PdPb)4
Alex-ID
agm003379355
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
266.02
ų
Cell a
4.9085
Å
Cell b
3.7481
Å
Cell c
14.7858
Å
α angle
97.28
°
β angle
99.55
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm3(PdPb)4
Pm
3.00 · 27.3%
Pd
4.00 · 36.4%
Pb
4.00 · 36.4%

Energy & Stability

Energy above hull
0.1109
eV/atom
Formation energy
-0.5343
eV/atom
Corrected total energy
-55.7341
eV
Raw total energy
-55.7341
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.6964
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C4_25_spg71

Decomposition

PdPb2 PmPdPb PmPd3

Computed at

2022-02-09 05:27:39.933691

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: agm003379355).

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 agm003379355
data_agm003379355
_cell_length_a     4.90850
_cell_length_b     3.74807
_cell_length_c     14.78581
_cell_angle_alpha  97.28156
_cell_angle_beta   99.55458
_cell_angle_gamma  90.00000
_cell_volume       266.02205
_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
  Pm1 Pm 0.35207 0.85207 0.70414 1.00000
  Pm2 Pm 0.64793 0.14793 0.29586 1.00000
  Pm3 Pm 0.00000 0.00000 0.00000 1.00000
  Pd1 Pd 0.26414 0.26414 0.52827 1.00000
  Pd2 Pd 0.09477 0.59478 0.18955 1.00000
  Pd3 Pd 0.90523 0.40522 0.81045 1.00000
  Pd4 Pd 0.73586 0.73586 0.47173 1.00000
  Pb1 Pb 0.80926 0.30926 0.61852 1.00000
  Pb2 Pb 0.44708 0.44708 0.89416 1.00000
  Pb3 Pb 0.55292 0.55292 0.10584 1.00000
  Pb4 Pb 0.19074 0.69074 0.38148 1.00000
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