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Cs2PtO

Alexandria ALEX

Alex-ID: agm005491373 · Space group: I-42d (#122)

Basic Information

Formula
Cs2PtO
Alex-ID
agm005491373
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
312.36
ų
Cell a
9.0931
Å
Cell b
9.0931
Å
Cell c
9.0931
Å
α angle
92.73
°
β angle
92.73
°
γ angle
154.80
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2PtO
Cs
4.00 · 50.0%
Pt
2.00 · 25.0%
O
2.00 · 25.0%

Energy & Stability

Energy above hull
0.1850
eV/atom
Formation energy
-0.7387
eV/atom
Corrected total energy
-31.4279
eV
Raw total energy
-30.0233
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.3923
eV
DOS at Fermi level
4.1661
Total magnetisation
1.1900
μB

Additional Information

Prototype ID

ABC2_45_spg141

Decomposition

Cs2PtO2 Cs2Pt3 Cs2O

Computed at

2023-03-19 03:02:53.250357

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: agm005491373).

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 agm005491373
data_agm005491373
_cell_length_a     9.09308
_cell_length_b     9.09308
_cell_length_c     9.09308
_cell_angle_alpha  92.72655
_cell_angle_beta   92.72655
_cell_angle_gamma  154.80460
_cell_volume       312.36369
_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 0.63009 0.37500 0.75509 1.00000
  Cs2 Cs 0.61991 0.87500 0.24491 1.00000
  Cs3 Cs 0.12500 0.36991 0.74491 1.00000
  Cs4 Cs 0.62500 0.38009 0.25509 1.00000
  Pt1 Pt 0.00000 0.00000 0.00000 1.00000
  Pt2 Pt 0.25000 0.75000 0.50000 1.00000
  O1 O 0.50000 0.50000 0.00000 1.00000
  O2 O 0.75000 0.25000 0.50000 1.00000
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