Sr6Dy2Fe(PtO6)3

Alexandria ALEX

Alex-ID: agm010939280 · Space group: P3 (#143)

Alexandria Database API

Basic Information

Formula

Sr6Dy2Fe(PtO6)3

Alex-ID

agm010939280

Elements

Sites

Space group

P3 (#143)

Crystal system

trigonal

Volume

440.36

Å³

Cell a

5.8387

Cell b

5.8389

Cell c

14.9145

α angle

89.98

β angle

90.00

γ angle

120.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Sr6Dy2Fe(PtO6)3

6.00 · 20.0%

2.00 · 6.7%

1.00 · 3.3%

3.00 · 10.0%

18.00 · 60.0%

Energy & Stability

Energy above hull

0.0331

eV/atom

Formation energy

-2.4623

eV/atom

Corrected total energy

-209.1867

Raw total energy

-193.8125

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0005

DOS at Fermi level

18.3306

Total magnetisation

2.0090

μB

Additional Information

Prototype ID

AB2C3D6E18_6_spg156

Decomposition

Sr2FePtO6 Sr2DyPtO6

Computed at

2025-03-02 01:49:05

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: agm010939280).

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 agm010939280
data_agm010939280
_cell_length_a     5.83872
_cell_length_b     5.83893
_cell_length_c     14.91449
_cell_angle_alpha  89.98301
_cell_angle_beta   90.00121
_cell_angle_gamma  119.99649
_cell_volume       440.35811
_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 0.00037 0.00057 0.62075 1.00000
  Sr2 Sr 0.33400 0.66743 0.42356 1.00000
  Sr3 Sr 0.33292 0.66609 0.12530 1.00000
  Sr4 Sr 0.99934 0.99928 0.93511 1.00000
  Sr5 Sr 0.66685 0.33357 0.27004 1.00000
  Sr6 Sr 0.66649 0.33316 0.77071 1.00000
  Dy1 Dy 0.66723 0.33406 0.49642 1.00000
  Dy2 Dy 0.66616 0.33265 0.00341 1.00000
  Fe1 Fe 0.00053 0.00073 0.34708 1.00000
  Pt1 Pt 0.33377 0.66717 0.65221 1.00000
  Pt2 Pt 0.33299 0.66627 0.83742 1.00000
  Pt3 Pt 0.99952 0.99940 0.15920 1.00000
  O1 O 0.92398 0.69076 0.08021 1.00000
  O2 O 0.30745 0.23212 0.07989 1.00000
  O3 O 0.76642 0.07427 0.07994 1.00000
  O4 O 0.42647 0.99335 0.90780 1.00000
  O5 O 0.00534 0.43233 0.90764 1.00000
  O6 O 0.56638 0.57213 0.90773 1.00000
  O7 O 0.40327 0.97617 0.57634 1.00000
  O8 O 0.02573 0.42812 0.57598 1.00000
  O9 O 0.57338 0.59845 0.57611 1.00000
  O10 O 0.90928 0.67036 0.40261 1.00000
  O11 O 0.33115 0.23984 0.40250 1.00000
  O12 O 0.76148 0.09215 0.40258 1.00000
  O13 O 0.08078 0.29723 0.24198 1.00000
  O14 O 0.70211 0.78331 0.24218 1.00000
  O15 O 0.21652 0.91899 0.24211 1.00000
  O16 O 0.25286 0.37196 0.74429 1.00000
  O17 O 0.62819 0.88096 0.74453 1.00000
  O18 O 0.11902 0.74712 0.74435 1.00000

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