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Sr2SnPd3

Alexandria ALEX

Alex-ID: agm005682645 · Space group: P6_3/mmc (#194)

Basic Information

Formula
Sr2SnPd3
Alex-ID
agm005682645
Elements
3
Sites
12
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
268.55
ų
Cell a
5.8619
Å
Cell b
5.8619
Å
Cell c
9.0241
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2SnPd3
Sr
4.00 · 33.3%
Sn
2.00 · 16.7%
Pd
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0423
eV/atom
Formation energy
-0.6620
eV/atom
Corrected total energy
-53.8643
eV
Raw total energy
-53.8643
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
8.6619
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_9_spg194

Decomposition

Sr4Sn3Pd4 SrSnPd2 SrPd2

Computed at

2023-08-25 02:04:04.267598

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: agm005682645).

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 agm005682645
data_agm005682645
_cell_length_a     5.86194
_cell_length_b     5.86194
_cell_length_c     9.02415
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       268.54619
_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
  Sr1 Sr 0.66667 0.33333 0.43443 1.00000
  Sr2 Sr 0.33333 0.66667 0.56557 1.00000
  Sr3 Sr 0.33333 0.66667 0.93443 1.00000
  Sr4 Sr 0.66667 0.33333 0.06557 1.00000
  Sn1 Sn 0.00000 0.00000 0.50000 1.00000
  Sn2 Sn 0.00000 0.00000 0.00000 1.00000
  Pd1 Pd 0.16941 0.33883 0.25000 1.00000
  Pd2 Pd 0.33883 0.16941 0.75000 1.00000
  Pd3 Pd 0.83059 0.66117 0.75000 1.00000
  Pd4 Pd 0.16941 0.83059 0.25000 1.00000
  Pd5 Pd 0.83059 0.16941 0.75000 1.00000
  Pd6 Pd 0.66117 0.83059 0.25000 1.00000
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