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Ba4Dy(PtO4)3

Alexandria ALEX

Alex-ID: agm043398752 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Ba4Dy(PtO4)3
Alex-ID
agm043398752
Elements
4
Sites
20
Space group
R-3m (#166)
Crystal system
trigonal
Volume
314.80
ų
Cell a
10.9212
Å
Cell b
10.9212
Å
Cell c
10.9212
Å
α angle
31.45
°
β angle
31.45
°
γ angle
31.45
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba4Dy(PtO4)3
Ba
4.00 · 20.0%
Dy
1.00 · 5.0%
Pt
3.00 · 15.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0075
eV/atom
Formation energy
-2.2826
eV/atom
Corrected total energy
-135.7088
eV
Raw total energy
-127.2813
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.3692
Total magnetisation
0.0006
μB

Additional Information

Prototype ID

AB3C4D12_44_spg166

Decomposition

Ba3DyPt2O9 BaPtO3

Computed at

2024-12-19 12:23:44

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: agm043398752).

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

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data 
# CIF generated by HEAS from Alexandria entry agm043398752
data_agm043398752
_cell_length_a     10.92123
_cell_length_b     10.92123
_cell_length_c     10.92123
_cell_angle_alpha  31.45001
_cell_angle_beta   31.45001
_cell_angle_gamma  31.45001
_cell_volume       314.79560
_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 0.70918 0.70918 0.70918 1.00000
  Ba2 Ba 0.29082 0.29082 0.29082 1.00000
  Ba3 Ba 0.12101 0.12101 0.12101 1.00000
  Ba4 Ba 0.87899 0.87899 0.87899 1.00000
  Dy1 Dy 0.00000 0.00000 0.00000 1.00000
  Pt1 Pt 0.41122 0.41122 0.41122 1.00000
  Pt2 Pt 0.50000 0.50000 0.50000 1.00000
  Pt3 Pt 0.58878 0.58878 0.58878 1.00000
  O1 O 0.21486 0.21486 0.69441 1.00000
  O2 O 0.15728 0.60497 0.60497 1.00000
  O3 O 0.39503 0.84272 0.39503 1.00000
  O4 O 0.60497 0.60497 0.15728 1.00000
  O5 O 0.39503 0.39503 0.84272 1.00000
  O6 O 0.78514 0.78514 0.30559 1.00000
  O7 O 0.21486 0.69441 0.21486 1.00000
  O8 O 0.69441 0.21486 0.21486 1.00000
  O9 O 0.30559 0.78514 0.78514 1.00000
  O10 O 0.84272 0.39503 0.39503 1.00000
  O11 O 0.60497 0.15728 0.60497 1.00000
  O12 O 0.78514 0.30559 0.78514 1.00000
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