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SrAl11Pd

Alexandria ALEX

Alex-ID: agm005704103 · Space group: C2/m (#12)

Basic Information

Formula
SrAl11Pd
Alex-ID
agm005704103
Elements
3
Sites
13
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
235.73
ų
Cell a
5.2133
Å
Cell b
7.4023
Å
Cell c
6.9477
Å
α angle
83.18
°
β angle
67.96
°
γ angle
71.54
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrAl11Pd
Sr
1.00 · 7.7%
Al
11.00 · 84.6%
Pd
1.00 · 7.7%

Energy & Stability

Energy above hull
0.0406
eV/atom
Formation energy
-0.2008
eV/atom
Corrected total energy
-50.6940
eV
Raw total energy
-50.6940
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.8606
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC11_0_spg12

Decomposition

Sr4Al18Pd Al21Pd8 Al

Computed at

2023-06-29 13:57:35.504415

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: agm005704103).

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 agm005704103
data_agm005704103
_cell_length_a     5.21329
_cell_length_b     7.40228
_cell_length_c     6.94772
_cell_angle_alpha  83.17570
_cell_angle_beta   67.96457
_cell_angle_gamma  71.53561
_cell_volume       235.73474
_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 0.00000 0.00000 0.00000 1.00000
  Al1 Al 0.27665 0.23205 0.22193 1.00000
  Al2 Al 0.72335 0.76795 0.77807 1.00000
  Al3 Al 0.50143 0.76795 0.22193 1.00000
  Al4 Al 0.49857 0.23205 0.77807 1.00000
  Al5 Al 0.35120 0.64217 0.64532 1.00000
  Al6 Al 0.64880 0.35783 0.35468 1.00000
  Al7 Al 0.00348 0.35783 0.64532 1.00000
  Al8 Al 0.99652 0.64217 0.35468 1.00000
  Al9 Al 0.00000 0.50000 0.00000 1.00000
  Al10 Al 0.50000 0.00000 0.50000 1.00000
  Al11 Al 0.00000 0.00000 0.50000 1.00000
  Pd1 Pd 0.50000 0.50000 0.00000 1.00000
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