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Sr2TaCu2Pb2BrO8

Alexandria ALEX

Alex-ID: agm010303471 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
Sr2TaCu2Pb2BrO8
Alex-ID
agm010303471
Elements
6
Sites
16
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
249.42
ų
Cell a
3.9614
Å
Cell b
3.9614
Å
Cell c
15.8933
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2TaCu2Pb2BrO8
Sr
2.00 · 12.5%
Ta
1.00 · 6.3%
Cu
2.00 · 12.5%
Pb
2.00 · 12.5%
Br
1.00 · 6.3%
O
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0349
eV/atom
Formation energy
-2.1813
eV/atom
Corrected total energy
-107.2072
eV
Raw total energy
-101.5889
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0040
eV
DOS at Fermi level
2.9415
Total magnetisation
0.2616
μB

Additional Information

Prototype ID

ABC2D2E2F8_0_spg38

Decomposition

Sr2Cu(BrO)2 Sr5Ta4O15 Pb13(Br3O5)2 Sr4Ta2O9 CuO

Computed at

2024-04-23 16:15:45.897407

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: agm010303471).

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 agm010303471
data_agm010303471
_cell_length_a     3.96145
_cell_length_b     3.96145
_cell_length_c     15.89331
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       249.41505
_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 0.50000 0.50000 0.35142 1.00000
  Sr2 Sr 0.50000 0.50000 0.64858 1.00000
  Ta1 Ta 0.00000 0.00000 0.50000 1.00000
  Cu1 Cu 0.00000 0.00000 0.23475 1.00000
  Cu2 Cu 0.00000 0.00000 0.76525 1.00000
  Pb1 Pb 0.50000 0.50000 0.13007 1.00000
  Pb2 Pb 0.50000 0.50000 0.86993 1.00000
  Br1 Br 0.00000 0.00000 0.00000 1.00000
  O1 O 0.00000 0.00000 0.37552 1.00000
  O2 O 0.00000 0.00000 0.62448 1.00000
  O3 O 0.00000 0.50000 0.22443 1.00000
  O4 O 0.50000 0.00000 0.22443 1.00000
  O5 O 0.00000 0.50000 0.77557 1.00000
  O6 O 0.50000 0.00000 0.77557 1.00000
  O7 O 0.00000 0.50000 0.50000 1.00000
  O8 O 0.50000 0.00000 0.50000 1.00000
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