BaPd2(SO4)4

Alexandria ALEX

Alex-ID: agm020080901 · Space group: Fmmm (#69)

Alexandria Database API

Basic Information

Formula

BaPd2(SO4)4

Alex-ID

agm020080901

Elements

Sites

Space group

Fmmm (#69)

Crystal system

orthorhombic

Volume

430.49

Å³

Cell a

10.3040

Cell b

10.0600

Cell c

6.9689

α angle

71.88

β angle

68.11

γ angle

40.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

BaPd2(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

-1.8829

eV/atom

Corrected total energy

-151.4551

Raw total energy

-137.5646

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0011

DOS at Fermi level

12.8146

Total magnetisation

1.3078

μB

Additional Information

Prototype ID

AB2C4D16_4_spg12

Decomposition

BaPd2(SO4)4

Computed at

2025-01-27 15:33:52

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: agm020080901).

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 agm020080901
data_agm020080901
_cell_length_a     10.30395
_cell_length_b     10.05998
_cell_length_c     6.96887
_cell_angle_alpha  71.88457
_cell_angle_beta   68.11412
_cell_angle_gamma  40.00131
_cell_volume       430.48990
_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
  Ba1 Ba 0.00000 0.00000 0.00000 1.00000
  Pd1 Pd 0.50000 0.00000 0.00000 1.00000
  Pd2 Pd 0.00000 0.50000 0.50000 1.00000
  S1 S 0.36636 0.36636 0.13364 1.00000
  S2 S 0.86636 0.86636 0.63364 1.00000
  S3 S 0.63364 0.63364 0.86636 1.00000
  S4 S 0.13364 0.13364 0.36636 1.00000
  O1 O 0.29591 0.33300 0.36325 1.00000
  O2 O 0.99216 0.63675 0.66700 1.00000
  O3 O 0.70409 0.66700 0.63675 1.00000
  O4 O 0.00784 0.36325 0.33300 1.00000
  O5 O 0.58450 0.23386 0.10220 1.00000
  O6 O 0.92056 0.89780 0.76614 1.00000
  O7 O 0.41550 0.76614 0.89780 1.00000
  O8 O 0.07944 0.10220 0.23386 1.00000
  O9 O 0.33300 0.29591 0.00784 1.00000
  O10 O 0.63675 0.99216 0.70409 1.00000
  O11 O 0.66700 0.70409 0.99216 1.00000
  O12 O 0.36325 0.00784 0.29591 1.00000
  O13 O 0.23386 0.58450 0.07944 1.00000
  O14 O 0.89780 0.92056 0.41550 1.00000
  O15 O 0.76614 0.41550 0.92056 1.00000
  O16 O 0.10220 0.07944 0.58450 1.00000

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