BaPt2(SO4)4

Alexandria ALEX

Alex-ID: agm020031716 · Space group: Fmmm (#69)

Alexandria Database API

Basic Information

Formula

BaPt2(SO4)4

Alex-ID

agm020031716

Elements

Sites

Space group

Fmmm (#69)

Crystal system

orthorhombic

Volume

431.33

Å³

Cell a

10.3101

Cell b

10.0523

Cell c

6.9797

α angle

71.96

β angle

67.98

γ angle

40.07

Composition

Element Composition (atomic fraction)

Composition Info

Formula

BaPt2(SO4)4

1.00 · 4.3%

2.00 · 8.7%

4.00 · 17.4%

16.00 · 69.6%

Energy & Stability

Energy above hull

0.0009

eV/atom

Formation energy

-1.8766

eV/atom

Corrected total energy

-153.1007

Raw total energy

-139.2103

Electronic Structure

Indirect band gap

0.0078

Direct band gap

0.0098

DOS at Fermi level

11.3895

Total magnetisation

0.2462

μB

Additional Information

Prototype ID

AB2C4D16_4_spg12

Decomposition

Pt3O4 BaS3O10 Pt(SO4)2

Computed at

2024-12-11 08:43:55

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: agm020031716).

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 agm020031716
data_agm020031716
_cell_length_a     10.31007
_cell_length_b     10.05227
_cell_length_c     6.97967
_cell_angle_alpha  71.95526
_cell_angle_beta   67.97806
_cell_angle_gamma  40.06668
_cell_volume       431.33099
_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
  Pt1 Pt 0.50000 0.00000 0.00000 1.00000
  Pt2 Pt 0.00000 0.50000 0.50000 1.00000
  S1 S 0.36728 0.36728 0.13272 1.00000
  S2 S 0.86728 0.86728 0.63272 1.00000
  S3 S 0.63272 0.63272 0.86728 1.00000
  S4 S 0.13272 0.13272 0.36728 1.00000
  O1 O 0.29282 0.33454 0.36337 1.00000
  O2 O 0.99073 0.63663 0.66546 1.00000
  O3 O 0.70718 0.66546 0.63663 1.00000
  O4 O 0.00927 0.36337 0.33454 1.00000
  O5 O 0.58402 0.23508 0.10486 1.00000
  O6 O 0.92396 0.89514 0.76492 1.00000
  O7 O 0.41598 0.76492 0.89514 1.00000
  O8 O 0.07604 0.10486 0.23508 1.00000
  O9 O 0.33454 0.29282 0.00927 1.00000
  O10 O 0.63663 0.99073 0.70718 1.00000
  O11 O 0.66546 0.70718 0.99073 1.00000
  O12 O 0.36337 0.00927 0.29282 1.00000
  O13 O 0.23508 0.58402 0.07604 1.00000
  O14 O 0.89514 0.92396 0.41598 1.00000
  O15 O 0.76492 0.41598 0.92396 1.00000
  O16 O 0.10486 0.07604 0.58402 1.00000

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