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Pr8H4Pb

Alexandria ALEX

Alex-ID: agm098079945 · Space group: Pm (#6)

Basic Information

Formula
Pr8H4Pb
Alex-ID
agm098079945
Elements
3
Sites
13
Space group
Pm (#6)
Crystal system
monoclinic
Volume
323.85
ų
Cell a
3.7499
Å
Cell b
10.0047
Å
Cell c
9.9884
Å
α angle
120.21
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr8H4Pb
Pr
8.00 · 61.5%
H
4.00 · 30.8%
Pb
1.00 · 7.7%

Energy & Stability

Energy above hull
0.1244
eV/atom
Formation energy
-0.3115
eV/atom
Corrected total energy
-58.9886
eV
Raw total energy
-58.9886
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0367
eV
DOS at Fermi level
9.6159
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_291_spg12

Decomposition

Pr PrH2 Pr5Pb3

Computed at

2025-06-15 23:29:11

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: agm098079945).

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 agm098079945
data_agm098079945
_cell_length_a     3.74990
_cell_length_b     10.00466
_cell_length_c     9.98841
_cell_angle_alpha  120.20730
_cell_angle_beta   90.00345
_cell_angle_gamma  90.00367
_cell_volume       323.84586
_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
  Pr1 Pr 0.30759 0.14969 0.39366 1.00000
  Pr2 Pr 0.80755 0.11141 0.71242 1.00000
  Pr3 Pr 0.30756 0.79924 0.34749 1.00000
  Pr4 Pr 0.30791 0.48146 0.99936 1.00000
  Pr5 Pr 0.80779 0.42014 0.30124 1.00000
  Pr6 Pr 0.80791 0.46673 0.68333 1.00000
  Pr7 Pr 0.80756 0.84019 0.03877 1.00000
  Pr8 Pr 0.30791 0.75681 0.65876 1.00000
  H1 H 0.80794 0.73140 0.77563 1.00000
  H2 H 0.80752 0.99396 0.42828 1.00000
  H3 H 0.80765 0.67331 0.15350 1.00000
  H4 H 0.30802 0.44997 0.49176 1.00000
  Pb1 Pb 0.30709 0.12568 0.01581 1.00000
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