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Pm7Pb4C

Alexandria ALEX

Alex-ID: agm003667094 · Space group: C2/m (#12)

Basic Information

Formula
Pm7Pb4C
Alex-ID
agm003667094
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
397.12
ų
Cell a
5.2392
Å
Cell b
9.6695
Å
Cell c
8.6402
Å
α angle
77.44
°
β angle
72.35
°
γ angle
74.28
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm7Pb4C
Pm
7.00 · 58.3%
Pb
4.00 · 33.3%
C
1.00 · 8.3%

Energy & Stability

Energy above hull
0.2891
eV/atom
Formation energy
-0.2319
eV/atom
Corrected total energy
-60.0946
eV
Raw total energy
-60.0946
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.9313
Total magnetisation
-0.0004
μB

Additional Information

Prototype ID

AB4C7_98_spg12

Decomposition

Pm4Pb3 Pm3PbC

Computed at

2022-04-08 16:31:14.176094

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: agm003667094).

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 agm003667094
data_agm003667094
_cell_length_a     5.23924
_cell_length_b     9.66954
_cell_length_c     8.64017
_cell_angle_alpha  77.43648
_cell_angle_beta   72.35065
_cell_angle_gamma  74.28131
_cell_volume       397.12039
_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 0.78151 0.86590 0.57108 1.00000
  Pm2 Pm 0.21849 0.13410 0.42892 1.00000
  Pm3 Pm 0.06386 0.75550 0.11678 1.00000
  Pm4 Pm 0.93614 0.24450 0.88322 1.00000
  Pm5 Pm 0.36220 0.53875 0.73686 1.00000
  Pm6 Pm 0.50000 0.00000 0.00000 1.00000
  Pm7 Pm 0.63780 0.46125 0.26314 1.00000
  Pb1 Pb 0.58158 0.22282 0.61402 1.00000
  Pb2 Pb 0.41842 0.77718 0.38598 1.00000
  Pb3 Pb 0.72256 0.65582 0.89906 1.00000
  Pb4 Pb 0.27744 0.34418 0.10094 1.00000
  C1 C 0.00000 0.00000 0.00000 1.00000
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