Navigation

HEAS Data Platform · Materials Science Database

Ba3Ca3(PtO6)2

Alexandria ALEX

Alex-ID: agm011035596 · Space group: P1 (#1)

Basic Information

Formula
Ba3Ca3(PtO6)2
Alex-ID
agm011035596
Elements
4
Sites
20
Space group
P1 (#1)
Crystal system
triclinic
Volume
298.20
ų
Cell a
5.9247
Å
Cell b
5.9608
Å
Cell c
8.4454
Å
α angle
91.07
°
β angle
90.36
°
γ angle
90.38
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba3Ca3(PtO6)2
Ba
3.00 · 15.0%
Ca
3.00 · 15.0%
Pt
2.00 · 10.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0366
eV/atom
Formation energy
-2.3312
eV/atom
Corrected total energy
-130.0722
eV
Raw total energy
-121.6447
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0222
eV
DOS at Fermi level
9.5841
Total magnetisation
4.1259
μB

Additional Information

Prototype ID

A2B3C3D12_79_spg1

Decomposition

Ba2CaPtO6 BaO10 Ca6PtO8 Ca2Pt3O8

Computed at

2024-04-07 21:32:19

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: agm011035596).

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 agm011035596
data_agm011035596
_cell_length_a     5.92471
_cell_length_b     5.96083
_cell_length_c     8.44541
_cell_angle_alpha  91.06846
_cell_angle_beta   90.35942
_cell_angle_gamma  90.38389
_cell_volume       298.19501
_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 0.75096 0.75001 0.50108 1.00000
  Ba2 Ba 0.24840 0.24270 0.00210 1.00000
  Ba3 Ba 0.25397 0.24950 0.49913 1.00000
  Ca1 Ca 0.72021 0.78171 0.99021 1.00000
  Ca2 Ca 0.75646 0.25448 0.75271 1.00000
  Ca3 Ca 0.24105 0.74648 0.24699 1.00000
  Pt1 Pt 0.74397 0.24871 0.24560 1.00000
  Pt2 Pt 0.25871 0.74985 0.75499 1.00000
  O1 O 0.22664 0.72837 0.51958 1.00000
  O2 O 0.71600 0.18706 0.01536 1.00000
  O3 O 0.01093 0.05200 0.24857 1.00000
  O4 O 0.53586 0.56261 0.75562 1.00000
  O5 O 0.77726 0.28448 0.48030 1.00000
  O6 O 0.31057 0.77300 0.98626 1.00000
  O7 O 0.98248 0.93824 0.77323 1.00000
  O8 O 0.47670 0.44434 0.25182 1.00000
  O9 O 0.45360 0.01670 0.73004 1.00000
  O10 O 0.92696 0.52135 0.20073 1.00000
  O11 O 0.54498 0.98497 0.27407 1.00000
  O12 O 0.06429 0.48345 0.77162 1.00000
Get direct link