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Pm4BiPb2

Alexandria ALEX

Alex-ID: agm003444580 · Space group: I-42d (#122)

Basic Information

Formula
Pm4BiPb2
Alex-ID
agm003444580
Elements
3
Sites
14
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
447.58
ų
Cell a
8.3463
Å
Cell b
8.3463
Å
Cell c
8.3465
Å
α angle
109.38
°
β angle
109.38
°
γ angle
109.65
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm4BiPb2
Pm
8.00 · 57.1%
Bi
2.00 · 14.3%
Pb
4.00 · 28.6%

Energy & Stability

Energy above hull
0.0103
eV/atom
Formation energy
-0.6639
eV/atom
Corrected total energy
-69.8942
eV
Raw total energy
-69.8942
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.1081
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

AB2C4_39_spg122

Decomposition

Pm5(BiPb)2 Pm4Pb3 Pm5Pb3

Computed at

2022-02-18 20:02:46.402463

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: agm003444580).

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 agm003444580
data_agm003444580
_cell_length_a     8.34631
_cell_length_b     8.34627
_cell_length_c     8.34649
_cell_angle_alpha  109.37890
_cell_angle_beta   109.38137
_cell_angle_gamma  109.65243
_cell_volume       447.58076
_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 0.87270 0.26503 0.24959 1.00000
  Pm2 Pm 0.23429 0.48492 0.10737 1.00000
  Pm3 Pm 0.01546 0.62313 0.75043 1.00000
  Pm4 Pm 0.73494 0.98428 0.60737 1.00000
  Pm5 Pm 0.37690 0.12757 0.39261 1.00000
  Pm6 Pm 0.37755 0.12691 0.89261 1.00000
  Pm7 Pm 0.51503 0.62269 0.74957 1.00000
  Pm8 Pm 0.87314 0.76548 0.25045 1.00000
  Bi1 Bi 0.25006 0.75005 0.50000 1.00000
  Bi2 Bi 0.99996 0.99997 1.00000 1.00000
  Pb1 Pb 0.75150 0.37490 0.87641 1.00000
  Pb2 Pb 0.49848 0.87509 0.12359 1.00000
  Pb3 Pb 0.62490 0.50145 0.37635 1.00000
  Pb4 Pb 0.12509 0.24853 0.62364 1.00000
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