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Cs4(PtO2)3

Alexandria ALEX

Alex-ID: agm008306358 · Space group: C2/m (#12)

Basic Information

Formula
Cs4(PtO2)3
Alex-ID
agm008306358
Elements
3
Sites
13
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
309.32
ų
Cell a
6.1496
Å
Cell b
6.1496
Å
Cell c
9.0362
Å
α angle
89.48
°
β angle
89.48
°
γ angle
64.85
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs4(PtO2)3
Cs
4.00 · 30.8%
Pt
3.00 · 23.1%
O
6.00 · 46.2%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.3437
eV/atom
Corrected total energy
-68.9067
eV
Raw total energy
-64.6930
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0055
eV
DOS at Fermi level
8.9718
Total magnetisation
0.9269
μB

Additional Information

Prototype ID

A3B4C6_28_spg12

Decomposition

Cs4(PtO2)3

Computed at

2024-09-13 12:52:22.628463

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: agm008306358).

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 agm008306358
data_agm008306358
_cell_length_a     6.14955
_cell_length_b     6.14955
_cell_length_c     9.03623
_cell_angle_alpha  89.47830
_cell_angle_beta   89.47830
_cell_angle_gamma  64.85353
_cell_volume       309.31805
_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
  Cs1 Cs 0.67953 0.67953 0.62599 1.00000
  Cs2 Cs 0.32047 0.32047 0.37401 1.00000
  Cs3 Cs 0.65681 0.65681 0.11145 1.00000
  Cs4 Cs 0.34319 0.34319 0.88855 1.00000
  Pt1 Pt 0.00000 0.00000 0.00000 1.00000
  Pt2 Pt 0.96772 0.96772 0.33095 1.00000
  Pt3 Pt 0.03228 0.03228 0.66905 1.00000
  O1 O 0.74594 0.13006 0.15994 1.00000
  O2 O 0.13006 0.74594 0.15994 1.00000
  O3 O 0.25406 0.86994 0.84006 1.00000
  O4 O 0.86994 0.25406 0.84006 1.00000
  O5 O 0.80785 0.19215 0.50000 1.00000
  O6 O 0.19215 0.80785 0.50000 1.00000
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