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Sr3CaY2(PtO6)2

Alexandria ALEX

Alex-ID: agm010858811 · Space group: P1 (#1)

Basic Information

Formula
Sr3CaY2(PtO6)2
Alex-ID
agm010858811
Elements
5
Sites
20
Space group
P1 (#1)
Crystal system
triclinic
Volume
281.43
ų
Cell a
5.7868
Å
Cell b
5.8714
Å
Cell c
8.2849
Å
α angle
90.99
°
β angle
90.48
°
γ angle
90.48
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr3CaY2(PtO6)2
Sr
3.00 · 15.0%
Ca
1.00 · 5.0%
Y
2.00 · 10.0%
Pt
2.00 · 10.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0355
eV/atom
Formation energy
-2.6424
eV/atom
Corrected total energy
-144.5195
eV
Raw total energy
-136.0920
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0257
eV
DOS at Fermi level
14.3305
Total magnetisation
1.8700
μB

Additional Information

Prototype ID

AB2C2D3E12_32_spg1

Decomposition

Ca6PtO8 YO2 SrO4 Y2Pt2O7 Sr3CaPtO6

Computed at

2025-01-06 07:41:56

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: agm010858811).

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 agm010858811
data_agm010858811
_cell_length_a     5.78678
_cell_length_b     5.87141
_cell_length_c     8.28490
_cell_angle_alpha  90.99165
_cell_angle_beta   90.48365
_cell_angle_gamma  90.47870
_cell_volume       281.43001
_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 0.75258 0.74262 0.50798 1.00000
  Sr2 Sr 0.25525 0.23499 0.00542 1.00000
  Sr3 Sr 0.24826 0.25732 0.49341 1.00000
  Ca1 Ca 0.73409 0.77228 0.98839 1.00000
  Y1 Y 0.75473 0.25237 0.75172 1.00000
  Y2 Y 0.24446 0.74770 0.24825 1.00000
  Pt1 Pt 0.74569 0.25040 0.24798 1.00000
  Pt2 Pt 0.25531 0.74948 0.75229 1.00000
  O1 O 0.20592 0.70384 0.51293 1.00000
  O2 O 0.70192 0.18344 0.01215 1.00000
  O3 O 0.03337 0.06312 0.24707 1.00000
  O4 O 0.54827 0.56813 0.75359 1.00000
  O5 O 0.79362 0.30349 0.48678 1.00000
  O6 O 0.31356 0.79549 0.98893 1.00000
  O7 O 0.96375 0.93326 0.76278 1.00000
  O8 O 0.45678 0.43533 0.25195 1.00000
  O9 O 0.44267 0.03060 0.71054 1.00000
  O10 O 0.92522 0.53593 0.19411 1.00000
  O11 O 0.55488 0.97332 0.29485 1.00000
  O12 O 0.06968 0.46689 0.78889 1.00000
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