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Ba2Cd6SnPd

Alexandria ALEX

Alex-ID: agm004942001 · Space group: Fm-3m (#225)

Basic Information

Formula
Ba2Cd6SnPd
Alex-ID
agm004942001
Elements
4
Sites
10
Space group
Fm-3m (#225)
Crystal system
cubic
Volume
325.55
ų
Cell a
7.7216
Å
Cell b
7.7216
Å
Cell c
7.7216
Å
α angle
60.00
°
β angle
60.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2Cd6SnPd
Ba
2.00 · 20.0%
Cd
6.00 · 60.0%
Sn
1.00 · 10.0%
Pd
1.00 · 10.0%

Energy & Stability

Energy above hull
0.2357
eV/atom
Formation energy
-0.1572
eV/atom
Corrected total energy
-20.1546
eV
Raw total energy
-20.1546
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
8.2639
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_1_spg225

Decomposition

Ba(Cd2Pd)2 BaCdSn BaCd9Pd2 Ba3Cd11

Computed at

2023-01-15 09:06:18.859594

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: agm004942001).

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 agm004942001
data_agm004942001
_cell_length_a     7.72163
_cell_length_b     7.72163
_cell_length_c     7.72164
_cell_angle_alpha  59.99992
_cell_angle_beta   59.99991
_cell_angle_gamma  89.99976
_cell_volume       325.54553
_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 0.25000 0.75000 0.50000 1.00000
  Ba2 Ba 0.75000 0.25000 0.50000 1.00000
  Cd1 Cd 0.26089 0.73911 1.00000 1.00000
  Cd2 Cd 0.73910 0.73910 1.00000 1.00000
  Cd3 Cd 0.26089 0.26089 0.47822 1.00000
  Cd4 Cd 0.73911 0.26089 0.00000 1.00000
  Cd5 Cd 0.26090 0.26090 0.00000 1.00000
  Cd6 Cd 0.73911 0.73911 0.52178 1.00000
  Sn1 Sn 0.00000 0.00000 0.00000 1.00000
  Pd1 Pd 0.50000 0.50000 0.00000 1.00000
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