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BaSr(SnPd2)2

Alexandria ALEX

Alex-ID: agm043484897 · Space group: R-3m (#166)

Basic Information

Formula
BaSr(SnPd2)2
Alex-ID
agm043484897
Elements
4
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
204.20
ų
Cell a
11.2628
Å
Cell b
11.2628
Å
Cell c
11.2628
Å
α angle
23.79
°
β angle
23.79
°
γ angle
23.79
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaSr(SnPd2)2
Ba
1.00 · 12.5%
Sr
1.00 · 12.5%
Sn
2.00 · 25.0%
Pd
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0080
eV/atom
Formation energy
-0.7022
eV/atom
Corrected total energy
-38.0065
eV
Raw total energy
-38.0065
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.6338
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_606_spg12

Decomposition

BaSnPd2 SrSnPd2

Computed at

2024-12-23 19:24:01

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: agm043484897).

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 agm043484897
data_agm043484897
_cell_length_a     11.26284
_cell_length_b     11.26284
_cell_length_c     11.26284
_cell_angle_alpha  23.78853
_cell_angle_beta   23.78853
_cell_angle_gamma  23.78853
_cell_volume       204.20017
_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
  Sr1 Sr 0.50000 0.50000 0.50000 1.00000
  Sn1 Sn 0.24716 0.24716 0.24716 1.00000
  Sn2 Sn 0.75284 0.75284 0.75284 1.00000
  Pd1 Pd 0.59582 0.59582 0.59582 1.00000
  Pd2 Pd 0.10157 0.10157 0.10157 1.00000
  Pd3 Pd 0.89843 0.89843 0.89843 1.00000
  Pd4 Pd 0.40418 0.40418 0.40418 1.00000
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