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BaSr2Zr2Cu3O10

Alexandria ALEX

Alex-ID: agm010309542 · Space group: Cm (#8)

Basic Information

Formula
BaSr2Zr2Cu3O10
Alex-ID
agm010309542
Elements
5
Sites
18
Space group
Cm (#8)
Crystal system
monoclinic
Volume
237.37
ų
Cell a
6.6316
Å
Cell b
6.6316
Å
Cell c
7.3043
Å
α angle
74.99
°
β angle
74.99
°
γ angle
50.46
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaSr2Zr2Cu3O10
Ba
1.00 · 5.6%
Sr
2.00 · 11.1%
Zr
2.00 · 11.1%
Cu
3.00 · 16.7%
O
10.00 · 55.6%

Energy & Stability

Energy above hull
0.1229
eV/atom
Formation energy
-2.5675
eV/atom
Corrected total energy
-130.6750
eV
Raw total energy
-123.6521
eV

Electronic Structure

Indirect band gap
0.0716
eV
Direct band gap
0.1279
eV
DOS at Fermi level
3.2473
Total magnetisation
3.0272
μB

Additional Information

Prototype ID

AB2C2D3E10_32_spg8

Decomposition

BaZrO3 SrCuO2 SrZrO3 CuO

Computed at

2024-05-30 14:34:21.275810

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: agm010309542).

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 agm010309542
data_agm010309542
_cell_length_a     6.63164
_cell_length_b     6.63164
_cell_length_c     7.30430
_cell_angle_alpha  74.99279
_cell_angle_beta   74.99279
_cell_angle_gamma  50.46270
_cell_volume       237.37183
_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 0.64720 0.64720 0.96420 1.00000
  Sr1 Sr 0.49894 0.49894 0.50289 1.00000
  Sr2 Sr 0.34459 0.34459 0.06022 1.00000
  Zr1 Zr 0.81801 0.81801 0.37017 1.00000
  Zr2 Zr 0.18317 0.18317 0.62804 1.00000
  Cu1 Cu 0.08197 0.08197 0.29483 1.00000
  Cu2 Cu 0.91624 0.91624 0.70437 1.00000
  Cu3 Cu 0.00230 0.00230 0.99869 1.00000
  O1 O 0.73341 0.20454 0.24227 1.00000
  O2 O 0.20454 0.73341 0.24227 1.00000
  O3 O 0.26097 0.79750 0.75554 1.00000
  O4 O 0.79750 0.26097 0.75554 1.00000
  O5 O 0.83354 0.83354 0.06098 1.00000
  O6 O 0.17472 0.17472 0.93559 1.00000
  O7 O 0.41899 0.95852 0.37442 1.00000
  O8 O 0.95852 0.41899 0.37442 1.00000
  O9 O 0.58139 0.04401 0.61778 1.00000
  O10 O 0.04401 0.58139 0.61778 1.00000
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