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Ba3CdSn

Alexandria ALEX

Alex-ID: agm003714031 · Space group: P2_1/m (#11)

Basic Information

Formula
Ba3CdSn
Alex-ID
agm003714031
Elements
3
Sites
10
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
438.78
ų
Cell a
5.2767
Å
Cell b
9.6170
Å
Cell c
10.9159
Å
α angle
111.91
°
β angle
118.88
°
γ angle
90.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba3CdSn
Ba
6.00 · 60.0%
Cd
2.00 · 20.0%
Sn
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0600
eV/atom
Formation energy
-0.4325
eV/atom
Corrected total energy
-25.7139
eV
Raw total energy
-25.7139
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0072
eV
DOS at Fermi level
7.5994
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_1310_spg11

Decomposition

BaCd Ba2Sn

Computed at

2022-04-30 06:04:38.985196

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: agm003714031).

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 agm003714031
data_agm003714031
_cell_length_a     5.27675
_cell_length_b     9.61696
_cell_length_c     10.91594
_cell_angle_alpha  111.90700
_cell_angle_beta   118.88054
_cell_angle_gamma  90.01308
_cell_volume       438.78423
_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 0.37262 0.41556 0.62260 1.00000
  Ba2 Ba 0.82503 0.20284 0.07473 1.00000
  Ba3 Ba 0.07312 0.92603 0.32275 1.00000
  Ba4 Ba 0.62738 0.58444 0.37740 1.00000
  Ba5 Ba 0.92688 0.07397 0.67725 1.00000
  Ba6 Ba 0.17497 0.79716 0.92527 1.00000
  Cd1 Cd 0.21470 0.43928 0.96474 1.00000
  Cd2 Cd 0.78530 0.56072 0.03526 1.00000
  Sn1 Sn 0.41006 0.81735 0.66058 1.00000
  Sn2 Sn 0.58994 0.18265 0.33942 1.00000
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