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Sr5Bi5Pd2

Alexandria ALEX

Alex-ID: agm005661346 · Space group: C2/m (#12)

Basic Information

Formula
Sr5Bi5Pd2
Alex-ID
agm005661346
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
393.86
ų
Cell a
4.7658
Å
Cell b
9.0242
Å
Cell c
9.7979
Å
α angle
84.00
°
β angle
75.92
°
γ angle
74.69
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr5Bi5Pd2
Sr
5.00 · 41.7%
Bi
5.00 · 41.7%
Pd
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0020
eV/atom
Formation energy
-0.7860
eV/atom
Corrected total energy
-47.6702
eV
Raw total energy
-47.6702
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.2221
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C5_19_spg12

Decomposition

Sr11Bi10 Sr2Bi3 SrBiPd

Computed at

2023-06-19 07:38:19.278342

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: agm005661346).

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 agm005661346
data_agm005661346
_cell_length_a     4.76576
_cell_length_b     9.02421
_cell_length_c     9.79789
_cell_angle_alpha  84.00334
_cell_angle_beta   75.92432
_cell_angle_gamma  74.68924
_cell_volume       393.85665
_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 0.50000 0.50000 0.50000 1.00000
  Sr2 Sr 0.38018 0.31663 0.92300 1.00000
  Sr3 Sr 0.30064 0.07319 0.32552 1.00000
  Sr4 Sr 0.69936 0.92681 0.67448 1.00000
  Sr5 Sr 0.61982 0.68337 0.07700 1.00000
  Bi1 Bi 0.94535 0.78046 0.32884 1.00000
  Bi2 Bi 0.25227 0.68950 0.80595 1.00000
  Bi3 Bi 0.74773 0.31050 0.19405 1.00000
  Bi4 Bi 0.05465 0.21954 0.67116 1.00000
  Bi5 Bi 0.00000 0.00000 0.00000 1.00000
  Pd1 Pd 0.86089 0.52703 0.75119 1.00000
  Pd2 Pd 0.13911 0.47297 0.24881 1.00000
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