Navigation

HEAS Data Platform · Materials Science Database

Sr2Ca4Bi3O2

Alexandria ALEX

Alex-ID: agm004489641 · Space group: I4/mmm (#139)

Basic Information

Formula
Sr2Ca4Bi3O2
Alex-ID
agm004489641
Elements
4
Sites
11
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
309.66
ų
Cell a
4.8188
Å
Cell b
4.8188
Å
Cell c
13.7635
Å
α angle
100.08
°
β angle
100.08
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2Ca4Bi3O2
Sr
2.00 · 18.2%
Ca
4.00 · 36.4%
Bi
3.00 · 27.3%
O
2.00 · 18.2%

Energy & Stability

Energy above hull
0.0877
eV/atom
Formation energy
-1.7018
eV/atom
Corrected total energy
-51.6658
eV
Raw total energy
-50.2613
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.8982
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3D4_39_spg139

Decomposition

Ca4Bi2O Sr2Ca2Bi2O Sr2Bi3 CaO

Computed at

2022-06-18 04:49:40.020317

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: agm004489641).

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 agm004489641
data_agm004489641
_cell_length_a     4.81884
_cell_length_b     4.81884
_cell_length_c     13.76354
_cell_angle_alpha  100.08204
_cell_angle_beta   100.08204
_cell_angle_gamma  90.00000
_cell_volume       309.65666
_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 0.30877 0.30877 0.61755 1.00000
  Sr2 Sr 0.69123 0.69123 0.38245 1.00000
  Ca1 Ca 0.41604 0.91604 0.83207 1.00000
  Ca2 Ca 0.91604 0.41604 0.83207 1.00000
  Ca3 Ca 0.08396 0.58396 0.16793 1.00000
  Ca4 Ca 0.58396 0.08396 0.16793 1.00000
  Bi1 Bi 0.00000 0.00000 0.00000 1.00000
  Bi2 Bi 0.17513 0.17512 0.35025 1.00000
  Bi3 Bi 0.82487 0.82488 0.64975 1.00000
  O1 O 0.40184 0.40184 0.80367 1.00000
  O2 O 0.59816 0.59816 0.19633 1.00000
Get direct link