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BaCa3Y2(PtO6)2

Alexandria ALEX

Alex-ID: agm010748265 · Space group: P1 (#1)

Basic Information

Formula
BaCa3Y2(PtO6)2
Alex-ID
agm010748265
Elements
5
Sites
20
Space group
P1 (#1)
Crystal system
triclinic
Volume
278.59
ų
Cell a
5.7659
Å
Cell b
5.8640
Å
Cell c
8.2423
Å
α angle
90.74
°
β angle
91.06
°
γ angle
90.62
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaCa3Y2(PtO6)2
Ba
1.00 · 5.0%
Ca
3.00 · 15.0%
Y
2.00 · 10.0%
Pt
2.00 · 10.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0733
eV/atom
Formation energy
-2.6176
eV/atom
Corrected total energy
-144.8814
eV
Raw total energy
-136.4539
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0201
eV
DOS at Fermi level
14.0219
Total magnetisation
1.9005
μB

Additional Information

Prototype ID

AB2C2D3E12_32_spg1

Decomposition

Ba2CaPtO6 Y2Pt2O7 Ca6PtO8 YO2 BaO4

Computed at

2024-05-04 16:13:14.888949

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: agm010748265).

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 agm010748265
data_agm010748265
_cell_length_a     5.76588
_cell_length_b     5.86399
_cell_length_c     8.24226
_cell_angle_alpha  90.73894
_cell_angle_beta   91.06205
_cell_angle_gamma  90.61645
_cell_volume       278.59193
_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 0.74905 0.75063 0.99563 1.00000
  Ca1 Ca 0.76515 0.72367 0.50779 1.00000
  Ca2 Ca 0.25685 0.24210 0.02351 1.00000
  Ca3 Ca 0.23419 0.27643 0.48929 1.00000
  Y1 Y 0.74128 0.24433 0.74625 1.00000
  Y2 Y 0.25907 0.75656 0.25485 1.00000
  Pt1 Pt 0.75744 0.24989 0.25494 1.00000
  Pt2 Pt 0.24192 0.74947 0.74416 1.00000
  O1 O 0.18106 0.67869 0.51037 1.00000
  O2 O 0.68575 0.21567 0.01348 1.00000
  O3 O 0.05538 0.07300 0.24913 1.00000
  O4 O 0.53377 0.56570 0.72662 1.00000
  O5 O 0.81947 0.30946 0.49043 1.00000
  O6 O 0.28045 0.82751 0.98433 1.00000
  O7 O 0.94720 0.92734 0.73408 1.00000
  O8 O 0.46344 0.43282 0.26042 1.00000
  O9 O 0.41953 0.03384 0.68649 1.00000
  O10 O 0.95787 0.52078 0.21576 1.00000
  O11 O 0.58104 0.96185 0.30532 1.00000
  O12 O 0.07010 0.46024 0.80715 1.00000
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