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Sr3Y2FeCu3BiO12

Alexandria ALEX

Alex-ID: agm005244412 · Space group: Amm2 (#38)

Alexandria Database API

Basic Information

Formula
Sr3Y2FeCu3BiO12
Alex-ID
agm005244412
Elements
6
Sites
22
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
295.07
ų
Cell a
10.4157
Å
Cell b
10.4157
Å
Cell c
5.4150
Å
α angle
90.00
°
β angle
90.00
°
γ angle
149.85
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr3Y2FeCu3BiO12
Sr
3.00 · 13.6%
Y
2.00 · 9.1%
Fe
1.00 · 4.5%
Cu
3.00 · 13.6%
Bi
1.00 · 4.5%
O
12.00 · 54.5%

Energy & Stability

Energy above hull
0.0545
eV/atom
Formation energy
-2.3802
eV/atom
Corrected total energy
-154.6812
eV
Raw total energy
-143.5207
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0011
eV
DOS at Fermi level
3.8713
Total magnetisation
3.9324
μB

Additional Information

Prototype ID

ABC2D3E3F12_3_spg38

Decomposition

Sr2Fe2O5 SrCuO2 Sr(BiO2)2 CuO Y2O3

Computed at

2023-05-09 03:30:40.796187

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: agm005244412).

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 agm005244412
data_agm005244412
_cell_length_a     10.41565
_cell_length_b     10.41565
_cell_length_c     5.41505
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  149.84916
_cell_volume       295.06630
_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 0.82197 0.17803 0.00000 1.00000
  Sr2 Sr 0.17974 0.82026 0.00000 1.00000
  Sr3 Sr 0.67898 0.32102 0.50000 1.00000
  Y1 Y 0.49609 0.50391 0.50000 1.00000
  Y2 Y 0.99915 0.00085 0.00000 1.00000
  Fe1 Fe 0.59612 0.40388 0.00000 1.00000
  Cu1 Cu 0.41387 0.58613 0.00000 1.00000
  Cu2 Cu 0.91369 0.08631 0.50000 1.00000
  Cu3 Cu 0.08043 0.91957 0.50000 1.00000
  Bi1 Bi 0.31015 0.68985 0.50000 1.00000
  O1 O 0.68164 0.82274 0.75230 1.00000
  O2 O 0.17726 0.31836 0.24770 1.00000
  O3 O 0.17726 0.31836 0.75230 1.00000
  O4 O 0.68164 0.82274 0.24770 1.00000
  O5 O 0.82143 0.67391 0.75175 1.00000
  O6 O 0.32609 0.17857 0.24825 1.00000
  O7 O 0.32609 0.17857 0.75175 1.00000
  O8 O 0.82143 0.67391 0.24825 1.00000
  O9 O 0.80010 0.19990 0.50000 1.00000
  O10 O 0.30080 0.69920 0.00000 1.00000
  O11 O 0.69155 0.30845 0.00000 1.00000
  O12 O 0.20452 0.79548 0.50000 1.00000
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