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Sr2FeAsPbO6

Alexandria ALEX

Alex-ID: agm010904644 · Space group: P2 (#3)

Alexandria Database API

Basic Information

Formula
Sr2FeAsPbO6
Alex-ID
agm010904644
Elements
5
Sites
22
Space group
P2 (#3)
Crystal system
monoclinic
Volume
375.26
ų
Cell a
5.6972
Å
Cell b
5.5570
Å
Cell c
12.0973
Å
α angle
90.00
°
β angle
101.53
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2FeAsPbO6
Sr
4.00 · 18.2%
Fe
2.00 · 9.1%
As
2.00 · 9.1%
Pb
2.00 · 9.1%
O
12.00 · 54.5%

Energy & Stability

Energy above hull
0.0141
eV/atom
Formation energy
-2.3092
eV/atom
Corrected total energy
-150.7002
eV
Raw total energy
-136.8067
eV

Electronic Structure

Indirect band gap
0.7174
eV
Direct band gap
0.7174
eV
DOS at Fermi level
-0.0110
Total magnetisation
10.0000
μB

Additional Information

Prototype ID

ABCD2E6_19_spg3

Decomposition

Sr2Fe2O5 Sr3(AsO4)2 FeO Pb PbO

Computed at

2024-12-20 04:31:07

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: agm010904644).

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 agm010904644
data_agm010904644
_cell_length_a     5.69719
_cell_length_b     5.55699
_cell_length_c     12.09732
_cell_angle_alpha  90.00000
_cell_angle_beta   101.53384
_cell_angle_gamma  90.00000
_cell_volume       375.25771
_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 0.92589 0.49197 0.85327 1.00000
  Sr2 Sr 0.07411 0.49197 0.14673 1.00000
  Sr3 Sr 0.55569 0.99291 0.14638 1.00000
  Sr4 Sr 0.44431 0.99291 0.85362 1.00000
  Fe1 Fe 0.50000 0.49377 0.00000 1.00000
  Fe2 Fe 0.00000 0.99301 0.00000 1.00000
  As1 As 0.11129 0.96777 0.34043 1.00000
  As2 As 0.88871 0.96777 0.65957 1.00000
  Pb1 Pb 0.31014 0.47849 0.63373 1.00000
  Pb2 Pb 0.68986 0.47849 0.36627 1.00000
  O1 O 0.24531 0.23989 0.99153 1.00000
  O2 O 0.75469 0.23989 0.00847 1.00000
  O3 O 0.75798 0.74406 0.00888 1.00000
  O4 O 0.24202 0.74406 0.99112 1.00000
  O5 O 0.45955 0.50132 0.81848 1.00000
  O6 O 0.54045 0.50132 0.18152 1.00000
  O7 O 0.12570 0.00315 0.19113 1.00000
  O8 O 0.87430 0.00315 0.80887 1.00000
  O9 O 0.18373 0.08972 0.66400 1.00000
  O10 O 0.81627 0.08972 0.33600 1.00000
  O11 O 0.04507 0.64924 0.33994 1.00000
  O12 O 0.95493 0.64924 0.66006 1.00000
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