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SrH2(PbO2)2

Alexandria ALEX

Alex-ID: agm006589063 · Space group: P2_1 (#4)

Basic Information

Formula
SrH2(PbO2)2
Alex-ID
agm006589063
Elements
4
Sites
18
Space group
P2_1 (#4)
Crystal system
monoclinic
Volume
335.67
ų
Cell a
6.6658
Å
Cell b
6.0208
Å
Cell c
8.5797
Å
α angle
90.00
°
β angle
102.87
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrH2(PbO2)2
Sr
2.00 · 11.1%
H
4.00 · 22.2%
Pb
4.00 · 22.2%
O
8.00 · 44.4%

Energy & Stability

Energy above hull
0.0309
eV/atom
Formation energy
-1.8337
eV/atom
Corrected total energy
-103.8443
eV
Raw total energy
-98.2260
eV

Electronic Structure

Indirect band gap
2.7438
eV
Direct band gap
2.7989
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D4_46_spg4

Decomposition

Sr(HO)2 PbO

Computed at

2024-12-05 07:18:45

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: agm006589063).

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 agm006589063
data_agm006589063
_cell_length_a     6.66581
_cell_length_b     6.02079
_cell_length_c     8.57966
_cell_angle_alpha  90.00000
_cell_angle_beta   102.87442
_cell_angle_gamma  90.00000
_cell_volume       335.67478
_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 0.17669 0.07471 0.45762 1.00000
  Sr2 Sr 0.82331 0.57471 0.54238 1.00000
  H1 H 0.60391 0.96210 0.51323 1.00000
  H2 H 0.39609 0.46210 0.48677 1.00000
  H3 H 0.63482 0.96046 0.76732 1.00000
  H4 H 0.36518 0.46046 0.23268 1.00000
  Pb1 Pb 0.64512 0.01931 0.20398 1.00000
  Pb2 Pb 0.35488 0.51931 0.79602 1.00000
  Pb3 Pb 0.05878 0.02283 0.85628 1.00000
  Pb4 Pb 0.94122 0.52283 0.14372 1.00000
  O1 O 0.08469 0.30058 0.69326 1.00000
  O2 O 0.91531 0.80058 0.30674 1.00000
  O3 O 0.83536 0.30180 0.31648 1.00000
  O4 O 0.16464 0.80180 0.68352 1.00000
  O5 O 0.51295 0.91671 0.41020 1.00000
  O6 O 0.48705 0.41671 0.58980 1.00000
  O7 O 0.74562 0.90297 0.72171 1.00000
  O8 O 0.25438 0.40297 0.27829 1.00000
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