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Pm5HPb5

Alexandria ALEX

Alex-ID: agm003673341 · Space group: Immm (#71)

Basic Information

Formula
Pm5HPb5
Alex-ID
agm003673341
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
327.29
ų
Cell a
4.6522
Å
Cell b
9.3769
Å
Cell c
8.8728
Å
α angle
118.21
°
β angle
90.00
°
γ angle
104.36
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm5HPb5
Pm
5.00 · 45.5%
H
1.00 · 9.1%
Pb
5.00 · 45.5%

Energy & Stability

Energy above hull
0.1885
eV/atom
Formation energy
-0.3788
eV/atom
Corrected total energy
-49.7009
eV
Raw total energy
-49.7009
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0298
eV
DOS at Fermi level
6.8327
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

AB5C5_48_spg71

Decomposition

Pm5Pb4 Pm2H2Pb PmPb2

Computed at

2022-04-09 13:15:36.823952

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: agm003673341).

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 agm003673341
data_agm003673341
_cell_length_a     4.65225
_cell_length_b     9.37688
_cell_length_c     8.87277
_cell_angle_alpha  118.21039
_cell_angle_beta   90.00000
_cell_angle_gamma  104.36334
_cell_volume       327.29178
_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 0.85638 0.71275 0.09414 1.00000
  Pm2 Pm 0.85627 0.71255 0.61848 1.00000
  Pm3 Pm 0.50000 0.00000 0.00000 1.00000
  Pm4 Pm 0.14373 0.28745 0.38152 1.00000
  Pm5 Pm 0.14362 0.28725 0.90586 1.00000
  H1 H 0.00000 0.00000 0.00000 1.00000
  Pb1 Pb 0.69801 0.39602 0.19791 1.00000
  Pb2 Pb 0.65697 0.31395 0.65699 1.00000
  Pb3 Pb 0.00000 0.00000 0.50000 1.00000
  Pb4 Pb 0.34303 0.68605 0.34301 1.00000
  Pb5 Pb 0.30199 0.60398 0.80209 1.00000
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