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Ba2SrPrNb2Cu2O11

Alexandria ALEX

Alex-ID: agm010456791 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
Ba2SrPrNb2Cu2O11
Alex-ID
agm010456791
Elements
6
Sites
19
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
270.36
ų
Cell a
4.0284
Å
Cell b
4.0284
Å
Cell c
16.6601
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2SrPrNb2Cu2O11
Ba
2.00 · 10.5%
Sr
1.00 · 5.3%
Pr
1.00 · 5.3%
Nb
2.00 · 10.5%
Cu
2.00 · 10.5%
O
11.00 · 57.9%

Energy & Stability

Energy above hull
0.0320
eV/atom
Formation energy
-2.8519
eV/atom
Corrected total energy
-147.5038
eV
Raw total energy
-139.7786
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
4.3654
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

ABC2D2E2F11_1_spg123

Decomposition

Sr5Nb4O15 Ba3SrNb2O9 Pr3NbO7 Ba5Nb4O15 Cu CuO

Computed at

2024-12-31 13:56:17

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: agm010456791).

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 agm010456791
data_agm010456791
_cell_length_a     4.02841
_cell_length_b     4.02841
_cell_length_c     16.66010
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       270.36192
_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 0.50000 0.50000 0.28572 1.00000
  Ba2 Ba 0.50000 0.50000 0.71428 1.00000
  Sr1 Sr 0.50000 0.50000 0.00000 1.00000
  Pr1 Pr 0.50000 0.50000 0.50000 1.00000
  Nb1 Nb 0.00000 0.00000 0.12709 1.00000
  Nb2 Nb 0.00000 0.00000 0.87291 1.00000
  Cu1 Cu 0.00000 0.00000 0.40786 1.00000
  Cu2 Cu 0.00000 0.00000 0.59214 1.00000
  O1 O 0.00000 0.00000 0.24128 1.00000
  O2 O 0.00000 0.00000 0.75872 1.00000
  O3 O 0.00000 0.50000 0.11671 1.00000
  O4 O 0.00000 0.50000 0.88329 1.00000
  O5 O 0.50000 0.00000 0.11671 1.00000
  O6 O 0.50000 0.00000 0.88329 1.00000
  O7 O 0.00000 0.00000 0.00000 1.00000
  O8 O 0.00000 0.50000 0.40607 1.00000
  O9 O 0.00000 0.50000 0.59393 1.00000
  O10 O 0.50000 0.00000 0.40607 1.00000
  O11 O 0.50000 0.00000 0.59393 1.00000
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