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Pm4BiPb

Alexandria ALEX

Alex-ID: agm003742292 · Space group: C2/c (#15)

Basic Information

Formula
Pm4BiPb
Alex-ID
agm003742292
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
389.28
ų
Cell a
6.4943
Å
Cell b
8.6849
Å
Cell c
8.5602
Å
α angle
113.17
°
β angle
103.14
°
γ angle
107.44
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm4BiPb
Pm
8.00 · 66.7%
Bi
2.00 · 16.7%
Pb
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1411
eV/atom
Formation energy
-0.4484
eV/atom
Corrected total energy
-58.5642
eV
Raw total energy
-58.5642
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0083
eV
DOS at Fermi level
15.0665
Total magnetisation
0.0010
μB

Additional Information

Prototype ID

ABC4_1218_spg15

Decomposition

Pm10(BiPb)3 Pm

Computed at

2022-05-04 16:17:10.082044

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: agm003742292).

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 agm003742292
data_agm003742292
_cell_length_a     6.49429
_cell_length_b     8.68494
_cell_length_c     8.56017
_cell_angle_alpha  113.16752
_cell_angle_beta   103.13997
_cell_angle_gamma  107.44204
_cell_volume       389.28204
_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 0.04204 0.21825 0.82922 1.00000
  Pm2 Pm 0.77168 0.70442 0.61733 1.00000
  Pm3 Pm 0.28675 0.61086 0.82880 1.00000
  Pm4 Pm 0.34572 0.91336 0.61742 1.00000
  Pm5 Pm 0.65428 0.08664 0.38258 1.00000
  Pm6 Pm 0.71325 0.38914 0.17120 1.00000
  Pm7 Pm 0.22832 0.29558 0.38267 1.00000
  Pm8 Pm 0.95796 0.78175 0.17078 1.00000
  Bi1 Bi 0.36677 0.61681 0.23374 1.00000
  Bi2 Bi 0.63323 0.38319 0.76626 1.00000
  Pb1 Pb 0.25178 0.00176 0.00350 1.00000
  Pb2 Pb 0.74822 0.99824 0.99650 1.00000
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