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Sr8H2Pb3

Alexandria ALEX

Alex-ID: agm006357330 · Space group: R-3m (#166)

Basic Information

Formula
Sr8H2Pb3
Alex-ID
agm006357330
Elements
3
Sites
13
Space group
R-3m (#166)
Crystal system
trigonal
Volume
460.93
ų
Cell a
10.4462
Å
Cell b
10.4462
Å
Cell c
10.4462
Å
α angle
41.96
°
β angle
41.96
°
γ angle
41.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr8H2Pb3
Sr
8.00 · 61.5%
H
2.00 · 15.4%
Pb
3.00 · 23.1%

Energy & Stability

Energy above hull
0.0944
eV/atom
Formation energy
-0.4309
eV/atom
Corrected total energy
-36.7223
eV
Raw total energy
-36.7223
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1151
eV
DOS at Fermi level
5.0715
Total magnetisation
0.2221
μB

Additional Information

Prototype ID

A2B3C8_4_spg166

Decomposition

Sr3H2Pb Sr2Pb Sr

Computed at

2024-02-24 06:23:58

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: agm006357330).

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 agm006357330
data_agm006357330
_cell_length_a     10.44615
_cell_length_b     10.44615
_cell_length_c     10.44615
_cell_angle_alpha  41.96084
_cell_angle_beta   41.96084
_cell_angle_gamma  41.96084
_cell_volume       460.93480
_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
  Sr1 Sr 0.68395 0.68395 0.68395 1.00000
  Sr2 Sr 0.31605 0.31605 0.31605 1.00000
  Sr3 Sr 0.72904 0.72904 0.22351 1.00000
  Sr4 Sr 0.72904 0.22351 0.72904 1.00000
  Sr5 Sr 0.22351 0.72904 0.72904 1.00000
  Sr6 Sr 0.27096 0.77649 0.27096 1.00000
  Sr7 Sr 0.27096 0.27096 0.77649 1.00000
  Sr8 Sr 0.77649 0.27096 0.27096 1.00000
  H1 H 0.59920 0.59920 0.59920 1.00000
  H2 H 0.40080 0.40080 0.40080 1.00000
  Pb1 Pb 0.00000 0.00000 0.00000 1.00000
  Pb2 Pb 0.79714 0.79714 0.79714 1.00000
  Pb3 Pb 0.20286 0.20286 0.20286 1.00000
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