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Sr2Y2Mg(PdO4)3

Alexandria ALEX

Alex-ID: agm010865693 · Space group: P1 (#1)

Basic Information

Formula
Sr2Y2Mg(PdO4)3
Alex-ID
agm010865693
Elements
5
Sites
20
Space group
P1 (#1)
Crystal system
triclinic
Volume
248.83
ų
Cell a
5.5066
Å
Cell b
5.7459
Å
Cell c
7.8644
Å
α angle
90.08
°
β angle
90.02
°
γ angle
89.67
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2Y2Mg(PdO4)3
Sr
2.00 · 10.0%
Y
2.00 · 10.0%
Mg
1.00 · 5.0%
Pd
3.00 · 15.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0663
eV/atom
Formation energy
-2.3207
eV/atom
Corrected total energy
-139.3914
eV
Raw total energy
-130.9640
eV

Electronic Structure

Indirect band gap
0.0141
eV
Direct band gap
0.1382
eV
DOS at Fermi level
7.1390
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D3E12_32_spg1

Decomposition

Mg6PdO8 Y2Pd2O7 Sr3MgPdO6 Sr2Pd3O8

Computed at

2024-05-10 07:32:01.628502

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: agm010865693).

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 agm010865693
data_agm010865693
_cell_length_a     5.50664
_cell_length_b     5.74588
_cell_length_c     7.86444
_cell_angle_alpha  90.07632
_cell_angle_beta   90.02143
_cell_angle_gamma  89.67092
_cell_volume       248.83050
_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 0.50699 0.45153 0.24603 1.00000
  Sr2 Sr 0.01511 0.05568 0.75373 1.00000
  Y1 Y 0.97498 0.92838 0.22483 1.00000
  Y2 Y 0.48187 0.55939 0.77143 1.00000
  Mg1 Mg 0.99494 0.49043 0.99793 1.00000
  Pd1 Pd 0.50129 0.00376 0.50024 1.00000
  Pd2 Pd 0.99848 0.50109 0.49993 1.00000
  Pd3 Pd 0.49700 0.00502 0.00121 1.00000
  O1 O 0.07648 0.54367 0.25200 1.00000
  O2 O 0.37744 0.02646 0.25182 1.00000
  O3 O 0.87975 0.47746 0.74571 1.00000
  O4 O 0.58968 0.94728 0.75051 1.00000
  O5 O 0.31038 0.30537 0.95139 1.00000
  O6 O 0.22922 0.76707 0.57251 1.00000
  O7 O 0.72617 0.73341 0.42788 1.00000
  O8 O 0.80178 0.19190 0.04801 1.00000
  O9 O 0.70197 0.71729 0.04103 1.00000
  O10 O 0.81521 0.19443 0.43951 1.00000
  O11 O 0.31415 0.30799 0.56017 1.00000
  O12 O 0.20711 0.79239 0.96413 1.00000
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