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Sr2Ca2Cu3(BiO5)2

Alexandria ALEX

Alex-ID: agm005271697 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
Sr2Ca2Cu3(BiO5)2
Alex-ID
agm005271697
Elements
5
Sites
19
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
270.14
ų
Cell a
3.7846
Å
Cell b
3.7846
Å
Cell c
19.0496
Å
α angle
95.70
°
β angle
95.70
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2Ca2Cu3(BiO5)2
Sr
2.00 · 10.5%
Ca
2.00 · 10.5%
Cu
3.00 · 15.8%
Bi
2.00 · 10.5%
O
10.00 · 52.6%

Energy & Stability

Energy above hull
0.0832
eV/atom
Formation energy
-2.0305
eV/atom
Corrected total energy
-115.7870
eV
Raw total energy
-108.7641
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.0630
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C2D3E10_3_spg1

Decomposition

Sr2Bi2O5 CaCu3O4 CaO

Computed at

2024-10-06 12:34:14

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: agm005271697).

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 agm005271697
data_agm005271697
_cell_length_a     3.78458
_cell_length_b     3.78458
_cell_length_c     19.04958
_cell_angle_alpha  95.70088
_cell_angle_beta   95.70088
_cell_angle_gamma  90.00000
_cell_volume       270.14232
_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 0.36600 0.36600 0.73200 1.00000
  Sr2 Sr 0.63400 0.63400 0.26800 1.00000
  Ca1 Ca 0.45670 0.45670 0.91340 1.00000
  Ca2 Ca 0.54330 0.54330 0.08660 1.00000
  Cu1 Cu 0.08432 0.08432 0.16863 1.00000
  Cu2 Cu 0.91568 0.91568 0.83137 1.00000
  Cu3 Cu 0.00000 0.00000 0.00000 1.00000
  Bi1 Bi 0.20947 0.20947 0.41894 1.00000
  Bi2 Bi 0.79053 0.79053 0.58106 1.00000
  O1 O 0.29140 0.29140 0.58280 1.00000
  O2 O 0.70860 0.70860 0.41720 1.00000
  O3 O 0.15456 0.15456 0.30912 1.00000
  O4 O 0.84544 0.84544 0.69088 1.00000
  O5 O 0.00000 0.50000 0.00000 1.00000
  O6 O 0.50000 0.00000 0.00000 1.00000
  O7 O 0.08540 0.58540 0.17080 1.00000
  O8 O 0.91460 0.41460 0.82920 1.00000
  O9 O 0.58540 0.08540 0.17080 1.00000
  O10 O 0.41460 0.91460 0.82920 1.00000
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