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H2Pt2O5

Alexandria ALEX

Alex-ID: agm007226882 · Space group: Cc (#9)

Basic Information

Formula
H2Pt2O5
Alex-ID
agm007226882
Elements
3
Sites
18
Space group
Cc (#9)
Crystal system
monoclinic
Volume
168.99
ų
Cell a
6.8742
Å
Cell b
6.8742
Å
Cell c
5.4618
Å
α angle
79.56
°
β angle
79.56
°
γ angle
41.87
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
H2Pt2O5
H
4.00 · 22.2%
Pt
4.00 · 22.2%
O
10.00 · 55.6%

Energy & Stability

Energy above hull
0.1087
eV/atom
Formation energy
-0.9594
eV/atom
Corrected total energy
-104.1617
eV
Raw total energy
-97.1388
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0363
eV
DOS at Fermi level
6.2003
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

A2B2C5_129_spg46

Decomposition

PtO2 H2O

Computed at

2024-01-27 11:58:13.158466

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: agm007226882).

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 agm007226882
data_agm007226882
_cell_length_a     6.87421
_cell_length_b     6.87421
_cell_length_c     5.46185
_cell_angle_alpha  79.55617
_cell_angle_beta   79.55617
_cell_angle_gamma  41.86881
_cell_volume       168.98644
_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
  H1 H 0.01342 0.20622 0.64253 1.00000
  H2 H 0.22274 0.68596 0.20243 1.00000
  H3 H 0.20622 0.01342 0.14253 1.00000
  H4 H 0.68596 0.22274 0.70243 1.00000
  Pt1 Pt 0.97895 0.51524 0.08401 1.00000
  Pt2 Pt 0.51524 0.97895 0.58401 1.00000
  Pt3 Pt 0.69574 0.20401 0.16287 1.00000
  Pt4 Pt 0.20401 0.69574 0.66287 1.00000
  O1 O 0.40267 0.19437 0.23113 1.00000
  O2 O 0.78862 0.60004 0.43058 1.00000
  O3 O 0.19437 0.40267 0.73113 1.00000
  O4 O 0.60004 0.78862 0.93058 1.00000
  O5 O 0.01148 0.19582 0.08216 1.00000
  O6 O 0.00910 0.79478 0.02510 1.00000
  O7 O 0.19582 0.01148 0.58216 1.00000
  O8 O 0.79478 0.00910 0.52510 1.00000
  O9 O 0.60369 0.38658 0.80387 1.00000
  O10 O 0.38658 0.60369 0.30387 1.00000
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