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Sr5Ca2Bi5

Alexandria ALEX

Alex-ID: agm003374792 · Space group: C2/m (#12)

Basic Information

Formula
Sr5Ca2Bi5
Alex-ID
agm003374792
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
492.04
ų
Cell a
4.5475
Å
Cell b
8.5494
Å
Cell c
13.7424
Å
α angle
106.55
°
β angle
90.00
°
γ angle
105.42
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr5Ca2Bi5
Sr
5.00 · 41.7%
Ca
2.00 · 16.7%
Bi
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0761
eV/atom
Formation energy
-0.8177
eV/atom
Corrected total energy
-41.6686
eV
Raw total energy
-41.6686
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.1653
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C5_0_spg12

Decomposition

Sr2Ca3Bi4 Sr16Bi11 Ca16Bi11

Computed at

2022-02-08 15:36:29.507361

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: agm003374792).

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 agm003374792
data_agm003374792
_cell_length_a     4.54745
_cell_length_b     8.54938
_cell_length_c     13.74242
_cell_angle_alpha  106.55013
_cell_angle_beta   90.00000
_cell_angle_gamma  105.42354
_cell_volume       492.03607
_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 0.50000 0.00000 0.50000 1.00000
  Sr2 Sr 0.65846 0.31693 0.04985 1.00000
  Sr3 Sr 0.74798 0.49596 0.35883 1.00000
  Sr4 Sr 0.25202 0.50404 0.64117 1.00000
  Sr5 Sr 0.34154 0.68307 0.95015 1.00000
  Ca1 Ca 0.04603 0.09206 0.79003 1.00000
  Ca2 Ca 0.95397 0.90794 0.20997 1.00000
  Bi1 Bi 0.11131 0.22262 0.40840 1.00000
  Bi2 Bi 0.68976 0.37952 0.80358 1.00000
  Bi3 Bi 0.31024 0.62048 0.19642 1.00000
  Bi4 Bi 0.88869 0.77738 0.59160 1.00000
  Bi5 Bi 0.00000 0.00000 0.00000 1.00000
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