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Ca8SnBi5

Alexandria ALEX

Alex-ID: agm006102401 · Space group: I-4 (#82)

Basic Information

Formula
Ca8SnBi5
Alex-ID
agm006102401
Elements
3
Sites
14
Space group
I-4 (#82)
Crystal system
tetragonal
Volume
454.96
ų
Cell a
8.3921
Å
Cell b
8.3921
Å
Cell c
8.3921
Å
α angle
109.25
°
β angle
109.92
°
γ angle
109.25
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca8SnBi5
Ca
8.00 · 57.1%
Sn
1.00 · 7.1%
Bi
5.00 · 35.7%

Energy & Stability

Energy above hull
0.0509
eV/atom
Formation energy
-0.7812
eV/atom
Corrected total energy
-50.3610
eV
Raw total energy
-50.3610
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.4562
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C8_86_spg82

Decomposition

Ca16Bi11 CaSn3 CaSn

Computed at

2023-08-11 01:45:42.099841

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: agm006102401).

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 agm006102401
data_agm006102401
_cell_length_a     8.39210
_cell_length_b     8.39210
_cell_length_c     8.39210
_cell_angle_alpha  109.24783
_cell_angle_beta   109.91893
_cell_angle_gamma  109.24783
_cell_volume       454.95661
_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
  Ca1 Ca 0.12719 0.75393 0.03066 1.00000
  Ca2 Ca 0.96934 0.09653 0.72327 1.00000
  Ca3 Ca 0.76550 0.24649 0.37036 1.00000
  Ca4 Ca 0.62964 0.39514 0.87613 1.00000
  Ca5 Ca 0.48099 0.60486 0.23450 1.00000
  Ca6 Ca 0.62674 0.90347 0.87281 1.00000
  Ca7 Ca 0.27673 0.24607 0.37326 1.00000
  Ca8 Ca 0.12387 0.75351 0.51901 1.00000
  Sn1 Sn 0.25000 0.50000 0.75000 1.00000
  Bi1 Bi 0.00983 0.37815 0.12883 1.00000
  Bi2 Bi 0.87117 0.88100 0.24932 1.00000
  Bi3 Bi 0.75068 0.62185 0.63168 1.00000
  Bi4 Bi 0.50000 0.00000 0.50000 1.00000
  Bi5 Bi 0.36832 0.11900 0.99017 1.00000
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