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Pm8HPb4

Alexandria ALEX

Alex-ID: agm097488982 · Space group: P1 (#1)

Basic Information

Formula
Pm8HPb4
Alex-ID
agm097488982
Elements
3
Sites
13
Space group
P1 (#1)
Crystal system
triclinic
Volume
378.05
ų
Cell a
3.5901
Å
Cell b
10.7847
Å
Cell c
12.0082
Å
α angle
123.92
°
β angle
89.99
°
γ angle
80.48
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm8HPb4
Pm
8.00 · 61.5%
H
1.00 · 7.7%
Pb
4.00 · 30.8%

Energy & Stability

Energy above hull
0.1370
eV/atom
Formation energy
-0.3976
eV/atom
Corrected total energy
-61.2469
eV
Raw total energy
-61.2469
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.3372
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_1733_spg38

Decomposition

PmH2 Pm5Pb3 Pm

Computed at

2025-06-16 02:45:55

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: agm097488982).

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 agm097488982
data_agm097488982
_cell_length_a     3.59006
_cell_length_b     10.78469
_cell_length_c     12.00817
_cell_angle_alpha  123.92118
_cell_angle_beta   89.98824
_cell_angle_gamma  80.47950
_cell_volume       378.04818
_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 0.58011 0.11428 0.34874 1.00000
  Pm2 Pm 0.56591 0.12140 0.85242 1.00000
  Pm3 Pm 0.71594 0.78094 0.35072 1.00000
  Pm4 Pm 0.72218 0.76948 0.84508 1.00000
  Pm5 Pm 0.39658 0.40758 0.24383 1.00000
  Pm6 Pm 0.39140 0.40814 0.74791 1.00000
  Pm7 Pm 0.25025 0.74825 0.08864 1.00000
  Pm8 Pm 0.25022 0.73978 0.58056 1.00000
  H1 H 0.68809 0.86306 0.71535 1.00000
  Pb1 Pb 0.07566 0.07517 0.08745 1.00000
  Pb2 Pb 0.07145 0.07849 0.59144 1.00000
  Pb3 Pb 0.89417 0.45033 0.02618 1.00000
  Pb4 Pb 0.89804 0.44309 0.52168 1.00000
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