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Ba(Cd5Sn)2

Alexandria ALEX

Alex-ID: agm003385945 · Space group: Fmmm (#69)

Basic Information

Formula
Ba(Cd5Sn)2
Alex-ID
agm003385945
Elements
3
Sites
13
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
334.99
ų
Cell a
6.4292
Å
Cell b
7.7233
Å
Cell c
8.0860
Å
α angle
80.48
°
β angle
66.58
°
γ angle
65.40
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba(Cd5Sn)2
Ba
1.00 · 7.7%
Cd
10.00 · 76.9%
Sn
2.00 · 15.4%

Energy & Stability

Energy above hull
0.0545
eV/atom
Formation energy
-0.1030
eV/atom
Corrected total energy
-20.5025
eV
Raw total energy
-20.5025
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0482
eV
DOS at Fermi level
4.9023
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C10_0_spg69

Decomposition

Ba(CdSn)2 Cd

Computed at

2022-02-12 11:10:19.478091

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: agm003385945).

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 agm003385945
data_agm003385945
_cell_length_a     6.42916
_cell_length_b     7.72328
_cell_length_c     8.08604
_cell_angle_alpha  80.47565
_cell_angle_beta   66.57509
_cell_angle_gamma  65.40385
_cell_volume       334.98636
_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
  Ba1 Ba 0.00000 0.00000 0.00000 1.00000
  Cd1 Cd 0.35707 0.64750 0.63835 1.00000
  Cd2 Cd 0.64293 0.35250 0.36165 1.00000
  Cd3 Cd 0.00458 0.35250 0.63835 1.00000
  Cd4 Cd 0.99542 0.64750 0.36165 1.00000
  Cd5 Cd 0.00000 0.00000 0.50000 1.00000
  Cd6 Cd 0.50000 0.00000 0.50000 1.00000
  Cd7 Cd 0.28056 0.21416 0.22471 1.00000
  Cd8 Cd 0.71944 0.78584 0.77529 1.00000
  Cd9 Cd 0.49473 0.78584 0.22471 1.00000
  Cd10 Cd 0.50527 0.21416 0.77529 1.00000
  Sn1 Sn 0.00000 0.50000 0.00000 1.00000
  Sn2 Sn 0.50000 0.50000 0.00000 1.00000
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