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Ba6IrPt2(ClO6)2

Alexandria ALEX

Alex-ID: agm010795730 · Space group: P-3m1 (#164)

Alexandria Database API

Basic Information

Formula
Ba6IrPt2(ClO6)2
Alex-ID
agm010795730
Elements
5
Sites
23
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
463.33
ų
Cell a
5.8947
Å
Cell b
5.8947
Å
Cell c
15.3972
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba6IrPt2(ClO6)2
Ba
6.00 · 26.1%
Ir
1.00 · 4.3%
Pt
2.00 · 8.7%
Cl
2.00 · 8.7%
O
12.00 · 52.2%

Energy & Stability

Energy above hull
0.0485
eV/atom
Formation energy
-2.2173
eV/atom
Corrected total energy
-145.5771
eV
Raw total energy
-137.1496
eV

Electronic Structure

Indirect band gap
0.0283
eV
Direct band gap
0.0283
eV
DOS at Fermi level
14.5139
Total magnetisation
2.8321
μB

Additional Information

Prototype ID

AB2C2D6E12_2_spg164

Decomposition

Ba5(IrO4)3 Ba4Cl6O Ba4(PtO3)3 BaPtO3 Ba11(IrO6)4

Computed at

2024-04-07 23:54:34

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: agm010795730).

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 agm010795730
data_agm010795730
_cell_length_a     5.89467
_cell_length_b     5.89467
_cell_length_c     15.39725
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       463.33261
_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 0.66667 0.33333 0.22149 1.00000
  Ba2 Ba 0.33333 0.66667 0.09552 1.00000
  Ba3 Ba 0.66667 0.33333 0.63509 1.00000
  Ba4 Ba 0.66667 0.33333 0.90448 1.00000
  Ba5 Ba 0.33333 0.66667 0.36491 1.00000
  Ba6 Ba 0.33333 0.66667 0.77851 1.00000
  Ir1 Ir 0.00000 0.00000 0.00000 1.00000
  Pt1 Pt 0.00000 0.00000 0.82520 1.00000
  Pt2 Pt 0.00000 0.00000 0.17480 1.00000
  Cl1 Cl 0.66667 0.33333 0.42523 1.00000
  Cl2 Cl 0.33333 0.66667 0.57477 1.00000
  O1 O 0.30605 0.15303 0.08293 1.00000
  O2 O 0.69395 0.84697 0.91707 1.00000
  O3 O 0.16322 0.83678 0.24331 1.00000
  O4 O 0.67355 0.83678 0.24331 1.00000
  O5 O 0.83678 0.67355 0.75669 1.00000
  O6 O 0.32645 0.16322 0.75669 1.00000
  O7 O 0.16322 0.32645 0.24331 1.00000
  O8 O 0.84697 0.69395 0.08293 1.00000
  O9 O 0.15303 0.30605 0.91707 1.00000
  O10 O 0.83678 0.16322 0.75669 1.00000
  O11 O 0.84697 0.15303 0.08293 1.00000
  O12 O 0.15303 0.84697 0.91707 1.00000
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