Sr6PdRu2(ClO6)2

Alexandria ALEX

Alex-ID: agm010795084 · Space group: P-3m1 (#164)

Alexandria Database API

Basic Information

Formula

Sr6PdRu2(ClO6)2

Alex-ID

agm010795084

Elements

Sites

Space group

P-3m1 (#164)

Crystal system

trigonal

Volume

407.50

Å³

Cell a

5.6903

Cell b

5.6903

Cell c

14.5320

α angle

90.00

β angle

90.00

γ angle

120.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Sr6PdRu2(ClO6)2

6.00 · 26.1%

1.00 · 4.3%

2.00 · 8.7%

12.00 · 52.2%

Energy & Stability

Energy above hull

0.0258

eV/atom

Formation energy

-2.3543

eV/atom

Corrected total energy

-150.0363

Raw total energy

-141.6088

Electronic Structure

Indirect band gap

0.5983

Direct band gap

0.6801

DOS at Fermi level

-0.3135

Total magnetisation

6.0006

μB

Additional Information

Prototype ID

AB2C2D6E12_2_spg164

Decomposition

Sr4Ru2O9 Sr4Cl6O Sr2Pd3O8

Computed at

2024-05-04 16:14:48.554336

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: agm010795084).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm010795084
data_agm010795084
_cell_length_a     5.69033
_cell_length_b     5.69033
_cell_length_c     14.53203
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       407.50353
_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 0.21623 1.00000
  Sr2 Sr 0.33333 0.66667 0.08932 1.00000
  Sr3 Sr 0.66667 0.33333 0.63091 1.00000
  Sr4 Sr 0.66667 0.33333 0.91068 1.00000
  Sr5 Sr 0.33333 0.66667 0.36909 1.00000
  Sr6 Sr 0.33333 0.66667 0.78377 1.00000
  Pd1 Pd 0.00000 0.00000 0.00000 1.00000
  Ru1 Ru 0.00000 0.00000 0.81260 1.00000
  Ru2 Ru 0.00000 0.00000 0.18740 1.00000
  Cl1 Cl 0.66667 0.33333 0.42353 1.00000
  Cl2 Cl 0.33333 0.66667 0.57647 1.00000
  O1 O 0.31548 0.15774 0.08969 1.00000
  O2 O 0.68452 0.84226 0.91031 1.00000
  O3 O 0.16660 0.83340 0.25080 1.00000
  O4 O 0.66680 0.83340 0.25080 1.00000
  O5 O 0.83340 0.66680 0.74920 1.00000
  O6 O 0.33320 0.16660 0.74920 1.00000
  O7 O 0.16660 0.33320 0.25080 1.00000
  O8 O 0.84226 0.68452 0.08969 1.00000
  O9 O 0.15774 0.31548 0.91031 1.00000
  O10 O 0.83340 0.16660 0.74920 1.00000
  O11 O 0.84226 0.15774 0.08969 1.00000
  O12 O 0.15774 0.84226 0.91031 1.00000

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