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Cs4PtO5

Alexandria ALEX

Alex-ID: agm003658866 · Space group: I4 (#79)

Basic Information

Formula
Cs4PtO5
Alex-ID
agm003658866
Elements
3
Sites
10
Space group
I4 (#79)
Crystal system
tetragonal
Volume
244.82
ų
Cell a
6.0499
Å
Cell b
7.0440
Å
Cell c
7.0440
Å
α angle
79.37
°
β angle
64.57
°
γ angle
64.57
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs4PtO5
Cs
4.00 · 40.0%
Pt
1.00 · 10.0%
O
5.00 · 50.0%

Energy & Stability

Energy above hull
0.1133
eV/atom
Formation energy
-1.2721
eV/atom
Corrected total energy
-47.0255
eV
Raw total energy
-43.5140
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.0941
Total magnetisation
2.0186
μB

Additional Information

Prototype ID

AB4C5_255_spg79

Decomposition

Cs3PtO4 Cs4PtO4 Cs3O4

Computed at

2022-04-26 08:27:28.459911

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: agm003658866).

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 agm003658866
data_agm003658866
_cell_length_a     6.04992
_cell_length_b     7.04396
_cell_length_c     7.04396
_cell_angle_alpha  79.37272
_cell_angle_beta   64.56793
_cell_angle_gamma  64.56793
_cell_volume       244.82185
_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 0.40076 0.40556 0.81479 1.00000
  Cs2 Cs 0.80632 0.81479 0.59444 1.00000
  Cs3 Cs 0.21555 0.18521 0.40556 1.00000
  Cs4 Cs 0.62111 0.59444 0.18521 1.00000
  Pt1 Pt 0.04958 1.00000 0.00000 1.00000
  O1 O 0.94489 0.27493 0.85918 1.00000
  O2 O 0.21982 0.85918 0.72507 1.00000
  O3 O 0.80407 0.14082 0.27493 1.00000
  O4 O 0.07900 0.72507 0.14082 1.00000
  O5 O 0.36918 0.00000 1.00000 1.00000
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