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CdIn5SnBi2

Alexandria ALEX

Alex-ID: agm005154632 · Space group: Cmc2_1 (#36)

Basic Information

Formula
CdIn5SnBi2
Alex-ID
agm005154632
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
552.32
ų
Cell a
4.5666
Å
Cell b
9.3332
Å
Cell c
13.3652
Å
α angle
90.00
°
β angle
90.00
°
γ angle
104.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CdIn5SnBi2
Cd
2.00 · 11.1%
In
10.00 · 55.6%
Sn
2.00 · 11.1%
Bi
4.00 · 22.2%

Energy & Stability

Energy above hull
0.0900
eV/atom
Formation energy
0.0853
eV/atom
Corrected total energy
-51.5378
eV
Raw total energy
-51.5378
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.9479
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_200_spg36

Decomposition

Cd4In3 CdIn6 Sn Bi

Computed at

2023-01-21 08:32:17.937548

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: agm005154632).

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 agm005154632
data_agm005154632
_cell_length_a     4.56656
_cell_length_b     9.33323
_cell_length_c     13.36518
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  104.16054
_cell_volume       552.32485
_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
  Cd1 Cd 0.79731 0.59462 0.47354 1.00000
  Cd2 Cd 0.20269 0.40538 0.97354 1.00000
  In1 In 0.37111 0.74222 0.99905 1.00000
  In2 In 0.67008 0.34016 0.81085 1.00000
  In3 In 0.47799 0.95597 0.78563 1.00000
  In4 In 0.29652 0.59304 0.64933 1.00000
  In5 In 0.94776 0.89553 0.62911 1.00000
  In6 In 0.62889 0.25778 0.49905 1.00000
  In7 In 0.32992 0.65984 0.31085 1.00000
  In8 In 0.52201 0.04403 0.28563 1.00000
  In9 In 0.70348 0.40696 0.14933 1.00000
  In10 In 0.05224 0.10447 0.12911 1.00000
  Sn1 Sn 0.56135 0.12271 0.98668 1.00000
  Sn2 Sn 0.43865 0.87729 0.48668 1.00000
  Bi1 Bi 0.84168 0.68336 0.82194 1.00000
  Bi2 Bi 0.12074 0.24147 0.66784 1.00000
  Bi3 Bi 0.15832 0.31664 0.32194 1.00000
  Bi4 Bi 0.87926 0.75853 0.16784 1.00000
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