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BaSrDyCu3PbO7

Alexandria ALEX

Alex-ID: agm010388127 · Space group: Cm (#8)

Alexandria Database API

Basic Information

Formula
BaSrDyCu3PbO7
Alex-ID
agm010388127
Elements
6
Sites
14
Space group
Cm (#8)
Crystal system
monoclinic
Volume
208.31
ų
Cell a
14.2600
Å
Cell b
14.2600
Å
Cell c
3.8605
Å
α angle
82.82
°
β angle
82.82
°
γ angle
15.52
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaSrDyCu3PbO7
Ba
1.00 · 7.1%
Sr
1.00 · 7.1%
Dy
1.00 · 7.1%
Cu
3.00 · 21.4%
Pb
1.00 · 7.1%
O
7.00 · 50.0%

Energy & Stability

Energy above hull
0.0076
eV/atom
Formation energy
-2.1429
eV/atom
Corrected total energy
-89.1119
eV
Raw total energy
-84.1958
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0671
eV
DOS at Fermi level
2.0815
Total magnetisation
0.0058
μB

Additional Information

Prototype ID

ABCDE3F7_2_spg8

Decomposition

Ba2Dy(CuO2)4 SrCuO2 Ba(CuO)2 Dy2O3 PbO

Computed at

2024-05-15 06:39:00.253434

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: agm010388127).

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 agm010388127
data_agm010388127
_cell_length_a     14.25995
_cell_length_b     14.25995
_cell_length_c     3.86047
_cell_angle_alpha  82.82232
_cell_angle_beta   82.82232
_cell_angle_gamma  15.51559
_cell_volume       208.31480
_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
  Ba1 Ba 0.57173 0.57173 0.43339 1.00000
  Sr1 Sr 0.31242 0.31242 0.67362 1.00000
  Dy1 Dy 0.43894 0.43894 0.55486 1.00000
  Cu1 Cu 0.99636 0.99636 0.00201 1.00000
  Cu2 Cu 0.15766 0.15766 0.82953 1.00000
  Cu3 Cu 0.87876 0.87876 0.11034 1.00000
  Pb1 Pb 0.71747 0.71747 0.28966 1.00000
  O1 O 0.79575 0.79575 0.18176 1.00000
  O2 O 0.09328 0.09328 0.92325 1.00000
  O3 O 0.49063 0.49063 0.00721 1.00000
  O4 O 0.99071 0.99071 0.50724 1.00000
  O5 O 0.88734 0.88734 0.60245 1.00000
  O6 O 0.38750 0.38750 0.10248 1.00000
  O7 O 0.22345 0.22345 0.69720 1.00000
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