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Ba6Pt2Cl2O

Alexandria ALEX

Alex-ID: agm004580658 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Ba6Pt2Cl2O
Alex-ID
agm004580658
Elements
4
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
394.31
ų
Cell a
7.6765
Å
Cell b
7.6765
Å
Cell c
8.1738
Å
α angle
99.88
°
β angle
99.88
°
γ angle
119.46
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba6Pt2Cl2O
Ba
6.00 · 54.5%
Pt
2.00 · 18.2%
Cl
2.00 · 18.2%
O
1.00 · 9.1%

Energy & Stability

Energy above hull
0.1184
eV/atom
Formation energy
-1.5654
eV/atom
Corrected total energy
-48.3976
eV
Raw total energy
-47.6953
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0435
eV
DOS at Fermi level
7.1792
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2C2D6_25_spg12

Decomposition

Ba2Pt Ba2Cl2O

Computed at

2022-06-24 21:03:25.613403

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: agm004580658).

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 agm004580658
data_agm004580658
_cell_length_a     7.67652
_cell_length_b     7.67652
_cell_length_c     8.17378
_cell_angle_alpha  99.88450
_cell_angle_beta   99.88450
_cell_angle_gamma  119.46308
_cell_volume       394.30842
_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 0.77176 0.77176 0.70449 1.00000
  Ba2 Ba 0.07891 0.38834 0.72052 1.00000
  Ba3 Ba 0.22824 0.22824 0.29551 1.00000
  Ba4 Ba 0.38834 0.07891 0.72052 1.00000
  Ba5 Ba 0.92109 0.61166 0.27948 1.00000
  Ba6 Ba 0.61166 0.92109 0.27948 1.00000
  Pt1 Pt 0.32962 0.67038 0.50000 1.00000
  Pt2 Pt 0.67038 0.32962 0.50000 1.00000
  Cl1 Cl 0.82697 0.17303 0.00000 1.00000
  Cl2 Cl 0.17303 0.82697 0.00000 1.00000
  O1 O 0.00000 0.00000 0.50000 1.00000
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