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Y5(PtO6)2

Alexandria ALEX

Alex-ID: agm005682016 · Space group: C2/m (#12)

Basic Information

Formula
Y5(PtO6)2
Alex-ID
agm005682016
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
259.83
ų
Cell a
5.9948
Å
Cell b
6.9296
Å
Cell c
7.2578
Å
α angle
105.37
°
β angle
90.00
°
γ angle
115.63
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y5(PtO6)2
Y
5.00 · 26.3%
Pt
2.00 · 10.5%
O
12.00 · 63.2%

Energy & Stability

Energy above hull
0.0268
eV/atom
Formation energy
-2.9682
eV/atom
Corrected total energy
-160.3858
eV
Raw total energy
-151.9584
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0244
eV
DOS at Fermi level
10.8416
Total magnetisation
0.5616
μB

Additional Information

Prototype ID

A2B5C12_4_spg12

Decomposition

Y2O3 Y2Pt2O7 YO2

Computed at

2023-06-26 02:29:57.343753

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: agm005682016).

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 agm005682016
data_agm005682016
_cell_length_a     5.99484
_cell_length_b     6.92955
_cell_length_c     7.25784
_cell_angle_alpha  105.36529
_cell_angle_beta   90.00000
_cell_angle_gamma  115.62990
_cell_volume       259.83191
_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
  Y1 Y 0.29863 0.59725 0.63889 1.00000
  Y2 Y 0.30556 0.61112 0.16662 1.00000
  Y3 Y 0.00000 0.00000 0.50000 1.00000
  Y4 Y 0.69444 0.38888 0.83338 1.00000
  Y5 Y 0.70137 0.40275 0.36111 1.00000
  Pt1 Pt 0.75203 0.00000 0.00000 1.00000
  Pt2 Pt 0.24797 0.00000 0.00000 1.00000
  O1 O 0.99978 0.99957 0.18292 1.00000
  O2 O 0.09716 0.66402 0.91372 1.00000
  O3 O 0.56687 0.66402 0.91372 1.00000
  O4 O 0.09766 0.69730 0.42736 1.00000
  O5 O 0.59963 0.69730 0.42736 1.00000
  O6 O 0.49980 0.99959 0.81195 1.00000
  O7 O 0.50020 0.00041 0.18805 1.00000
  O8 O 0.90234 0.30270 0.57264 1.00000
  O9 O 0.40037 0.30270 0.57264 1.00000
  O10 O 0.90284 0.33598 0.08628 1.00000
  O11 O 0.43313 0.33598 0.08628 1.00000
  O12 O 0.00022 0.00043 0.81708 1.00000
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