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Ba3Cd6Sn5

Alexandria ALEX

Alex-ID: agm005704414 · Space group: Pmmn (#59)

Alexandria Database API

Basic Information

Formula
Ba3Cd6Sn5
Alex-ID
agm005704414
Elements
3
Sites
28
Space group
Pmmn (#59)
Crystal system
orthorhombic
Volume
839.20
ų
Cell a
4.8960
Å
Cell b
11.7016
Å
Cell c
14.6482
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba3Cd6Sn5
Ba
6.00 · 21.4%
Cd
12.00 · 42.9%
Sn
10.00 · 35.7%

Energy & Stability

Energy above hull
0.0243
eV/atom
Formation energy
-0.3946
eV/atom
Corrected total energy
-73.6978
eV
Raw total energy
-73.6978
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0114
eV
DOS at Fermi level
7.8712
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B5C6_16_spg59

Decomposition

Ba2Cd5Sn3 BaCdSn Ba(CdSn)2

Computed at

2023-06-30 08:53:10.796159

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: agm005704414).

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 agm005704414
data_agm005704414
_cell_length_a     4.89596
_cell_length_b     11.70161
_cell_length_c     14.64816
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       839.20268
_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 0.24586 0.67748 1.00000
  Ba2 Ba 0.50000 0.75414 0.17748 1.00000
  Ba3 Ba 0.50000 0.75414 0.82252 1.00000
  Ba4 Ba 0.00000 0.24496 0.00000 1.00000
  Ba5 Ba 0.50000 0.75504 0.50000 1.00000
  Ba6 Ba 0.00000 0.24586 0.32252 1.00000
  Cd1 Cd 0.00000 0.98920 0.84484 1.00000
  Cd2 Cd 0.50000 0.01080 0.65516 1.00000
  Cd3 Cd 0.50000 0.38423 0.82610 1.00000
  Cd4 Cd 0.50000 0.54002 0.00000 1.00000
  Cd5 Cd 0.00000 0.45998 0.50000 1.00000
  Cd6 Cd 0.00000 0.61577 0.67390 1.00000
  Cd7 Cd 0.00000 0.61577 0.32610 1.00000
  Cd8 Cd 0.50000 0.98103 0.00000 1.00000
  Cd9 Cd 0.00000 0.98920 0.15516 1.00000
  Cd10 Cd 0.50000 0.38423 0.17390 1.00000
  Cd11 Cd 0.00000 0.01897 0.50000 1.00000
  Cd12 Cd 0.50000 0.01080 0.34484 1.00000
  Sn1 Sn 0.00000 0.52175 0.86564 1.00000
  Sn2 Sn 0.00000 0.86601 0.66324 1.00000
  Sn3 Sn 0.00000 0.81419 0.00000 1.00000
  Sn4 Sn 0.50000 0.47825 0.63436 1.00000
  Sn5 Sn 0.50000 0.18581 0.50000 1.00000
  Sn6 Sn 0.00000 0.52175 0.13436 1.00000
  Sn7 Sn 0.50000 0.47825 0.36564 1.00000
  Sn8 Sn 0.00000 0.86601 0.33676 1.00000
  Sn9 Sn 0.50000 0.13399 0.83676 1.00000
  Sn10 Sn 0.50000 0.13399 0.16324 1.00000
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