SrPd2(SO4)4

Alexandria ALEX

Alex-ID: agm020038440 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula

SrPd2(SO4)4

Alex-ID

agm020038440

Elements

Sites

Space group

C2/m (#12)

Crystal system

monoclinic

Volume

394.95

Å³

Cell a

6.7514

Cell b

6.7514

Cell c

9.9214

α angle

69.33

β angle

110.67

γ angle

93.72

Composition

Element Composition (atomic fraction)

Composition Info

Formula

SrPd2(SO4)4

1.00 · 4.3%

2.00 · 8.7%

4.00 · 17.4%

16.00 · 69.6%

Energy & Stability

Energy above hull

0.0000

eV/atom

Formation energy

-1.8763

eV/atom

Corrected total energy

-151.0709

Raw total energy

-137.1804

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0075

DOS at Fermi level

12.5734

Total magnetisation

1.3819

μB

Additional Information

Prototype ID

AB2C4D16_4_spg12

Decomposition

SrPd2(SO4)4

Computed at

2025-02-07 16:54:28

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: agm020038440).

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 agm020038440
data_agm020038440
_cell_length_a     6.75136
_cell_length_b     6.75136
_cell_length_c     9.92138
_cell_angle_alpha  69.32957
_cell_angle_beta   110.67043
_cell_angle_gamma  93.72115
_cell_volume       394.95452
_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
  Pd1 Pd 0.00000 0.00000 0.50000 1.00000
  Pd2 Pd 0.50000 0.50000 0.50000 1.00000
  S1 S 0.62646 0.87385 0.26071 1.00000
  S2 S 0.12615 0.37354 0.26071 1.00000
  S3 S 0.37354 0.12615 0.73929 1.00000
  S4 S 0.87385 0.62646 0.73929 1.00000
  O1 O 0.66720 0.63790 0.36420 1.00000
  O2 O 0.36210 0.33280 0.36420 1.00000
  O3 O 0.33280 0.36210 0.63580 1.00000
  O4 O 0.63790 0.66720 0.63580 1.00000
  O5 O 0.76106 0.90983 0.16955 1.00000
  O6 O 0.09017 0.23894 0.16955 1.00000
  O7 O 0.23894 0.09017 0.83045 1.00000
  O8 O 0.90983 0.76106 0.83045 1.00000
  O9 O 0.69563 0.99927 0.37082 1.00000
  O10 O 0.00073 0.30437 0.37082 1.00000
  O11 O 0.30437 0.00073 0.62918 1.00000
  O12 O 0.99927 0.69563 0.62918 1.00000
  O13 O 0.40155 0.92868 0.17652 1.00000
  O14 O 0.07132 0.59845 0.17652 1.00000
  O15 O 0.59845 0.07132 0.82348 1.00000
  O16 O 0.92868 0.40155 0.82348 1.00000

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