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Sr2DyCu2(BiO4)2

Alexandria ALEX

Alex-ID: agm003239031 · Space group: Cccm (#66)

Alexandria Database API

Basic Information

Formula
Sr2DyCu2(BiO4)2
Alex-ID
agm003239031
Elements
5
Sites
30
Space group
Cccm (#66)
Crystal system
orthorhombic
Volume
450.75
ų
Cell a
15.5439
Å
Cell b
15.5439
Å
Cell c
5.3467
Å
α angle
90.00
°
β angle
90.00
°
γ angle
159.58
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2DyCu2(BiO4)2
Sr
4.00 · 13.3%
Dy
2.00 · 6.7%
Cu
4.00 · 13.3%
Bi
4.00 · 13.3%
O
16.00 · 53.3%

Energy & Stability

Energy above hull
0.0825
eV/atom
Formation energy
-2.1866
eV/atom
Corrected total energy
-193.0589
eV
Raw total energy
-181.8223
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0653
eV
DOS at Fermi level
6.1443
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D2E8_5_spg66

Decomposition

Sr(BiO2)2 SrCuO2 CuO Dy2O3 Cu

Computed at

2021-12-23 23:41:34.923625

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: agm003239031).

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 agm003239031
data_agm003239031
_cell_length_a     15.54385
_cell_length_b     15.54385
_cell_length_c     5.34666
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  159.57822
_cell_volume       450.75021
_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 0.61629 0.89130 0.50000 1.00000
  Sr2 Sr 0.38371 0.10870 0.50000 1.00000
  Sr3 Sr 0.10870 0.38371 0.00000 1.00000
  Sr4 Sr 0.89130 0.61629 0.00000 1.00000
  Dy1 Dy 0.50000 0.00000 0.50000 1.00000
  Dy2 Dy 0.00000 0.50000 0.00000 1.00000
  Cu1 Cu 0.05012 0.45010 0.50000 1.00000
  Cu2 Cu 0.94988 0.54990 0.50000 1.00000
  Cu3 Cu 0.54990 0.94988 0.00000 1.00000
  Cu4 Cu 0.45010 0.05012 0.00000 1.00000
  Bi1 Bi 0.21915 0.31398 0.50000 1.00000
  Bi2 Bi 0.78085 0.68602 0.50000 1.00000
  Bi3 Bi 0.68602 0.78085 0.00000 1.00000
  Bi4 Bi 0.31398 0.21915 0.00000 1.00000
  O1 O 0.10768 0.33998 0.50000 1.00000
  O2 O 0.89232 0.66002 0.50000 1.00000
  O3 O 0.66002 0.89232 0.00000 1.00000
  O4 O 0.33998 0.10768 0.00000 1.00000
  O5 O 0.70108 0.29892 0.75000 1.00000
  O6 O 0.29892 0.70108 0.25000 1.00000
  O7 O 0.29892 0.70108 0.75000 1.00000
  O8 O 0.70108 0.29892 0.25000 1.00000
  O9 O 0.60836 0.71011 0.50000 1.00000
  O10 O 0.39164 0.28989 0.50000 1.00000
  O11 O 0.28989 0.39164 0.00000 1.00000
  O12 O 0.71011 0.60836 0.00000 1.00000
  O13 O 0.79729 0.20271 0.75000 1.00000
  O14 O 0.20271 0.79729 0.25000 1.00000
  O15 O 0.20271 0.79729 0.75000 1.00000
  O16 O 0.79729 0.20271 0.25000 1.00000
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