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Sr2Y5Pd2

Alexandria ALEX

Alex-ID: agm010017232 · Space group: C2/m (#12)

Basic Information

Formula
Sr2Y5Pd2
Alex-ID
agm010017232
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
276.79
ų
Cell a
3.6527
Å
Cell b
6.8819
Å
Cell c
11.8825
Å
α angle
74.76
°
β angle
81.19
°
γ angle
74.65
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2Y5Pd2
Sr
2.00 · 22.2%
Y
5.00 · 55.6%
Pd
2.00 · 22.2%

Energy & Stability

Energy above hull
0.1778
eV/atom
Formation energy
-0.2398
eV/atom
Corrected total energy
-48.2385
eV
Raw total energy
-48.2385
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.1998
Total magnetisation
0.0007
μB

Additional Information

Prototype ID

A2B2C5_16_spg12

Decomposition

Y3Pd YPd Sr

Computed at

2024-07-19 22:20:50.874598

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: agm010017232).

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 agm010017232
data_agm010017232
_cell_length_a     3.65269
_cell_length_b     6.88194
_cell_length_c     11.88255
_cell_angle_alpha  74.76440
_cell_angle_beta   81.19076
_cell_angle_gamma  74.64846
_cell_volume       276.79424
_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 0.98566 0.70174 0.32894 1.00000
  Sr2 Sr 0.01434 0.29826 0.67106 1.00000
  Y1 Y 0.29003 0.53990 0.88008 1.00000
  Y2 Y 0.70997 0.46010 0.11992 1.00000
  Y3 Y 0.71571 0.17706 0.39109 1.00000
  Y4 Y 0.28429 0.82294 0.60891 1.00000
  Y5 Y 0.00000 0.00000 0.00000 1.00000
  Pd1 Pd 0.34847 0.10979 0.19292 1.00000
  Pd2 Pd 0.65153 0.89021 0.80708 1.00000
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