Navigation

HEAS Data Platform · Materials Science Database

BaSrDyCu3PbO7

Alexandria ALEX

Alex-ID: agm010378906 · Space group: Cm (#8)

Alexandria Database API

Basic Information

Formula
BaSrDyCu3PbO7
Alex-ID
agm010378906
Elements
6
Sites
14
Space group
Cm (#8)
Crystal system
monoclinic
Volume
209.58
ų
Cell a
14.3587
Å
Cell b
14.3587
Å
Cell c
3.8598
Å
α angle
82.92
°
β angle
82.92
°
γ angle
15.39
°

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
0.0183
eV/atom
Formation energy
-2.1322
eV/atom
Corrected total energy
-88.9623
eV
Raw total energy
-84.0463
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0453
eV
DOS at Fermi level
2.0432
Total magnetisation
0.0026
μB

Additional Information

Prototype ID

ABCDE3F7_2_spg8

Decomposition

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

Computed at

2024-04-23 16:06:03.425321

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: agm010378906).

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 agm010378906
data_agm010378906
_cell_length_a     14.35874
_cell_length_b     14.35874
_cell_length_c     3.85981
_cell_angle_alpha  82.91926
_cell_angle_beta   82.91926
_cell_angle_gamma  15.39168
_cell_volume       209.57530
_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 0.68948 0.68948 0.32679 1.00000
  Sr1 Sr 0.43177 0.43177 0.56996 1.00000
  Dy1 Dy 0.55650 0.55650 0.44743 1.00000
  Cu1 Cu 0.99625 0.99625 0.00323 1.00000
  Cu2 Cu 0.85044 0.85044 0.16720 1.00000
  Cu3 Cu 0.11354 0.11354 0.89540 1.00000
  Pb1 Pb 0.28892 0.28892 0.70854 1.00000
  O1 O 0.21065 0.21065 0.80954 1.00000
  O2 O 0.91407 0.91407 0.05456 1.00000
  O3 O 0.50395 0.50395 0.99592 1.00000
  O4 O 0.00383 0.00383 0.49589 1.00000
  O5 O 0.10661 0.10661 0.40172 1.00000
  O6 O 0.60645 0.60645 0.90168 1.00000
  O7 O 0.78555 0.78555 0.30713 1.00000
Get direct link