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HEAS Data Platform · Materials Science Database

BaSn2Pd5

Alexandria ALEX

Alex-ID: agm003475643 · Space group: Immm (#71)

Alexandria Database API

Basic Information

Formula
BaSn2Pd5
Alex-ID
agm003475643
Elements
3
Sites
8
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
169.72
ų
Cell a
4.1770
Å
Cell b
6.9283
Å
Cell c
6.9283
Å
α angle
65.00
°
β angle
72.46
°
γ angle
72.46
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaSn2Pd5
Ba
1.00 · 12.5%
Sn
2.00 · 25.0%
Pd
5.00 · 62.5%

Energy & Stability

Energy above hull
0.0797
eV/atom
Formation energy
-0.5235
eV/atom
Corrected total energy
-40.0806
eV
Raw total energy
-40.0806
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0922
eV
DOS at Fermi level
4.4760
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C5_53_spg71

Decomposition

Ba5Sn8Pd17 SnPd3 BaPd2

Computed at

2022-02-22 18:54:49.564785

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: agm003475643).

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 agm003475643
data_agm003475643
_cell_length_a     4.17701
_cell_length_b     6.92832
_cell_length_c     6.92832
_cell_angle_alpha  65.00267
_cell_angle_beta   72.45560
_cell_angle_gamma  72.45560
_cell_volume       169.71770
_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
  Sn1 Sn 0.75828 0.74172 0.74172 1.00000
  Sn2 Sn 0.24172 0.25828 0.25828 1.00000
  Pd1 Pd 0.00000 0.50000 0.50000 1.00000
  Pd2 Pd 0.63858 0.55009 0.17274 1.00000
  Pd3 Pd 0.36142 0.44991 0.82726 1.00000
  Pd4 Pd 0.36142 0.82726 0.44991 1.00000
  Pd5 Pd 0.63858 0.17274 0.55009 1.00000
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