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Pm(H3Pb)2

Alexandria ALEX

Alex-ID: agm098009991 · Space group: P1 (#1)

Basic Information

Formula
Pm(H3Pb)2
Alex-ID
agm098009991
Elements
3
Sites
9
Space group
P1 (#1)
Crystal system
triclinic
Volume
133.59
ų
Cell a
4.1412
Å
Cell b
4.1691
Å
Cell c
7.9826
Å
α angle
80.66
°
β angle
97.28
°
γ angle
83.38
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm(H3Pb)2
Pm
1.00 · 11.1%
H
6.00 · 66.7%
Pb
2.00 · 22.2%

Energy & Stability

Energy above hull
0.3583
eV/atom
Formation energy
0.0401
eV/atom
Corrected total energy
-31.2448
eV
Raw total energy
-31.2448
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.9448
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_587_spg99

Decomposition

H6Pb PmH3 Pb

Computed at

2025-04-29 17:48:00

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: agm098009991).

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 agm098009991
data_agm098009991
_cell_length_a     4.14116
_cell_length_b     4.16913
_cell_length_c     7.98265
_cell_angle_alpha  80.65807
_cell_angle_beta   97.27654
_cell_angle_gamma  83.37635
_cell_volume       133.59083
_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 0.56901 0.42738 0.79130 1.00000
  H1 H 0.52280 0.58071 0.04624 1.00000
  H2 H 0.51394 0.57743 0.50607 1.00000
  H3 H 0.48408 0.96464 0.70281 1.00000
  H4 H 0.43505 0.02098 0.22486 1.00000
  H5 H 0.03391 0.51982 0.69770 1.00000
  H6 H 0.00974 0.61752 0.27244 1.00000
  Pb1 Pb 0.11603 0.85810 0.05866 1.00000
  Pb2 Pb 0.81543 0.93343 0.44992 1.00000
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