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Sr3(CaBi2)2

Alexandria ALEX

Alex-ID: agm005691284 · Space group: C2/m (#12)

Basic Information

Formula
Sr3(CaBi2)2
Alex-ID
agm005691284
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
333.10
ų
Cell a
5.3335
Å
Cell b
7.3848
Å
Cell c
9.1965
Å
α angle
105.37
°
β angle
106.86
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr3(CaBi2)2
Sr
3.00 · 33.3%
Ca
2.00 · 22.2%
Bi
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0889
eV/atom
Formation energy
-0.7863
eV/atom
Corrected total energy
-31.6731
eV
Raw total energy
-31.6731
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0033
eV
DOS at Fermi level
6.3095
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_146_spg12

Decomposition

Sr2Ca3Bi4 Sr5Bi4

Computed at

2023-06-26 18:54:05.474912

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: agm005691284).

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 agm005691284
data_agm005691284
_cell_length_a     5.33347
_cell_length_b     7.38484
_cell_length_c     9.19649
_cell_angle_alpha  105.36972
_cell_angle_beta   106.85631
_cell_angle_gamma  90.00005
_cell_volume       333.09803
_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 0.13009 0.57536 0.26019 1.00000
  Sr2 Sr 0.86991 0.42464 0.73981 1.00000
  Sr3 Sr 0.00000 0.00000 0.00000 1.00000
  Ca1 Ca 0.66313 0.04934 0.32626 1.00000
  Ca2 Ca 0.33687 0.95066 0.67374 1.00000
  Bi1 Bi 0.49427 0.71402 0.98854 1.00000
  Bi2 Bi 0.23102 0.24420 0.46205 1.00000
  Bi3 Bi 0.50573 0.28598 0.01146 1.00000
  Bi4 Bi 0.76898 0.75580 0.53795 1.00000
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