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Ba2InSnPd6

Alexandria ALEX

Alex-ID: agm004929263 · Space group: C2/m (#12)

Basic Information

Formula
Ba2InSnPd6
Alex-ID
agm004929263
Elements
4
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
246.32
ų
Cell a
5.7928
Å
Cell b
8.9628
Å
Cell c
7.1886
Å
α angle
50.65
°
β angle
66.23
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2InSnPd6
Ba
2.00 · 20.0%
In
1.00 · 10.0%
Sn
1.00 · 10.0%
Pd
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0470
eV/atom
Formation energy
-0.5539
eV/atom
Corrected total energy
-47.3141
eV
Raw total energy
-47.3141
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.5950
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_393_spg12

Decomposition

BaSnPd2 InPd2 BaPd2

Computed at

2022-08-01 10:49:32.745680

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: agm004929263).

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 agm004929263
data_agm004929263
_cell_length_a     5.79282
_cell_length_b     8.96279
_cell_length_c     7.18858
_cell_angle_alpha  50.64743
_cell_angle_beta   66.23347
_cell_angle_gamma  89.99603
_cell_volume       246.31683
_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 0.74782 0.29131 0.50423 1.00000
  Ba2 Ba 0.25218 0.70869 0.49577 1.00000
  In1 In 1.00000 1.00000 0.00000 1.00000
  Sn1 Sn 0.50000 0.50000 0.00000 1.00000
  Pd1 Pd 0.24931 0.09970 0.50068 1.00000
  Pd2 Pd 0.77628 0.76779 0.95530 1.00000
  Pd3 Pd 0.26845 0.76791 0.95483 1.00000
  Pd4 Pd 0.73155 0.23208 0.04517 1.00000
  Pd5 Pd 0.22372 0.23221 0.04470 1.00000
  Pd6 Pd 0.75069 0.90030 0.49932 1.00000
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