Ba6Ta2Pt(ClO6)2

Alexandria ALEX

Alex-ID: agm010795534 · Space group: P-3m1 (#164)

Alexandria Database API

Basic Information

Formula

Ba6Ta2Pt(ClO6)2

Alex-ID

agm010795534

Elements

Sites

Space group

P-3m1 (#164)

Crystal system

trigonal

Volume

474.85

Å³

Cell a

6.0166

Cell b

6.0166

Cell c

15.1468

α angle

90.00

β angle

90.00

γ angle

120.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Ba6Ta2Pt(ClO6)2

6.00 · 26.1%

2.00 · 8.7%

1.00 · 4.3%

2.00 · 8.7%

12.00 · 52.2%

Energy & Stability

Energy above hull

0.0043

eV/atom

Formation energy

-3.0030

eV/atom

Corrected total energy

-172.4056

Raw total energy

-163.9781

Electronic Structure

Indirect band gap

2.5252

Direct band gap

2.6384

DOS at Fermi level

0.0000

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

AB2C2D6E12_2_spg164

Decomposition

BaPtO3 Ba5Ta2Cl2O9

Computed at

2024-03-17 19:01:30.828762

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: agm010795534).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm010795534
data_agm010795534
_cell_length_a     6.01660
_cell_length_b     6.01660
_cell_length_c     15.14682
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       474.84726
_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 0.33333 0.66667 0.36569 1.00000
  Ba2 Ba 0.33333 0.66667 0.78950 1.00000
  Ba3 Ba 0.66667 0.33333 0.63431 1.00000
  Ba4 Ba 0.66667 0.33333 0.92418 1.00000
  Ba5 Ba 0.33333 0.66667 0.07582 1.00000
  Ba6 Ba 0.66667 0.33333 0.21050 1.00000
  Ta1 Ta 0.00000 0.00000 0.81193 1.00000
  Ta2 Ta 0.00000 0.00000 0.18807 1.00000
  Pt1 Pt 0.00000 0.00000 0.00000 1.00000
  Cl1 Cl 0.66667 0.33333 0.42014 1.00000
  Cl2 Cl 0.33333 0.66667 0.57986 1.00000
  O1 O 0.15109 0.30218 0.91365 1.00000
  O2 O 0.32474 0.16237 0.75602 1.00000
  O3 O 0.16237 0.32474 0.24398 1.00000
  O4 O 0.83763 0.67526 0.75602 1.00000
  O5 O 0.83763 0.16237 0.75602 1.00000
  O6 O 0.84891 0.69782 0.08635 1.00000
  O7 O 0.16237 0.83763 0.24398 1.00000
  O8 O 0.30218 0.15109 0.08635 1.00000
  O9 O 0.84891 0.15109 0.08635 1.00000
  O10 O 0.69782 0.84891 0.91365 1.00000
  O11 O 0.67526 0.83763 0.24398 1.00000
  O12 O 0.15109 0.84891 0.91365 1.00000

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