Navigation

HEAS Data Platform · Materials Science Database

PrH6Pb

Alexandria ALEX

Alex-ID: agm076026967 · Space group: P1 (#1)

Basic Information

Formula
PrH6Pb
Alex-ID
agm076026967
Elements
3
Sites
8
Space group
P1 (#1)
Crystal system
triclinic
Volume
93.26
ų
Cell a
5.9852
Å
Cell b
6.3567
Å
Cell c
4.3225
Å
α angle
53.52
°
β angle
44.97
°
γ angle
62.79
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrH6Pb
Pr
1.00 · 12.5%
H
6.00 · 75.0%
Pb
1.00 · 12.5%

Energy & Stability

Energy above hull
0.2426
eV/atom
Formation energy
-0.0997
eV/atom
Corrected total energy
-28.7284
eV
Raw total energy
-28.7284
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
0.7113
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_5_spg149

Decomposition

H6Pb PrH3 Pb

Computed at

2025-06-26 22:27:26

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: agm076026967).

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 agm076026967
data_agm076026967
_cell_length_a     5.98523
_cell_length_b     6.35675
_cell_length_c     4.32246
_cell_angle_alpha  53.51896
_cell_angle_beta   44.96989
_cell_angle_gamma  62.78931
_cell_volume       93.25781
_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 0.84328 0.95074 0.33344 1.00000
  H1 H 0.81045 0.42137 0.93432 1.00000
  H2 H 0.82405 0.15216 0.67660 1.00000
  H3 H 0.83917 0.71828 0.07132 1.00000
  H4 H 0.32200 0.03796 0.48620 1.00000
  H5 H 0.35419 0.82798 0.10557 1.00000
  H6 H 0.31790 0.15438 0.51661 1.00000
  Pb1 Pb 0.43896 0.48713 0.62595 1.00000
Get direct link