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Pa4HPb12

Alexandria ALEX

Alex-ID: agm099574591 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
Pa4HPb12
Alex-ID
agm099574591
Elements
3
Sites
17
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
449.10
ų
Cell a
9.6719
Å
Cell b
9.6719
Å
Cell c
4.8009
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pa4HPb12
Pa
4.00 · 23.5%
H
1.00 · 5.9%
Pb
12.00 · 70.6%

Energy & Stability

Energy above hull
0.0845
eV/atom
Formation energy
0.0361
eV/atom
Corrected total energy
-85.1210
eV
Raw total energy
-85.1210
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
17.4220
Total magnetisation
0.0022
μB

Additional Information

Prototype ID

AB4C12_333_spg123

Decomposition

PaH3 Pb Pa7Pb

Computed at

2025-04-16 06:07:28

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: agm099574591).

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 agm099574591
data_agm099574591
_cell_length_a     9.67185
_cell_length_b     9.67185
_cell_length_c     4.80090
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       449.09874
_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
  Pa1 Pa 0.24754 0.24754 0.00000 1.00000
  Pa2 Pa 0.75246 0.24754 0.00000 1.00000
  Pa3 Pa 0.24754 0.75246 0.00000 1.00000
  Pa4 Pa 0.75246 0.75246 0.00000 1.00000
  H1 H 0.50000 0.50000 0.50000 1.00000
  Pb1 Pb 0.50000 0.24952 0.50000 1.00000
  Pb2 Pb 0.00000 0.25036 0.50000 1.00000
  Pb3 Pb 0.50000 0.75048 0.50000 1.00000
  Pb4 Pb 0.00000 0.74964 0.50000 1.00000
  Pb5 Pb 0.24952 0.50000 0.50000 1.00000
  Pb6 Pb 0.75048 0.50000 0.50000 1.00000
  Pb7 Pb 0.25036 0.00000 0.50000 1.00000
  Pb8 Pb 0.74964 0.00000 0.50000 1.00000
  Pb9 Pb 0.50000 0.50000 0.00000 1.00000
  Pb10 Pb 0.00000 0.50000 0.00000 1.00000
  Pb11 Pb 0.50000 0.00000 0.00000 1.00000
  Pb12 Pb 0.00000 0.00000 0.00000 1.00000
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