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H5(PtO)2

Alexandria ALEX

Alex-ID: agm007128475 · Space group: P1 (#1)

Basic Information

Formula
H5(PtO)2
Alex-ID
agm007128475
Elements
3
Sites
18
Space group
P1 (#1)
Crystal system
triclinic
Volume
183.31
ų
Cell a
4.9026
Å
Cell b
5.8660
Å
Cell c
7.6840
Å
α angle
78.42
°
β angle
121.85
°
γ angle
92.30
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
H5(PtO)2
H
10.00 · 55.6%
Pt
4.00 · 22.2%
O
4.00 · 22.2%

Energy & Stability

Energy above hull
0.4670
eV/atom
Formation energy
-0.4657
eV/atom
Corrected total energy
-84.9654
eV
Raw total energy
-82.1562
eV

Electronic Structure

Indirect band gap
0.9624
eV
Direct band gap
1.0348
eV
DOS at Fermi level
-0.0611
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_1507_spg1

Decomposition

H3Pt Pt H2O

Computed at

2024-01-27 21:25:23.765671

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: agm007128475).

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 agm007128475
data_agm007128475
_cell_length_a     4.90260
_cell_length_b     5.86601
_cell_length_c     7.68397
_cell_angle_alpha  78.41860
_cell_angle_beta   121.84961
_cell_angle_gamma  92.30320
_cell_volume       183.31244
_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 0.60254 0.65646 0.94658 1.00000
  H2 H 0.34735 0.17641 0.13594 1.00000
  H3 H 0.52370 0.12321 0.87483 1.00000
  H4 H 0.61648 0.98363 0.94089 1.00000
  H5 H 0.95437 0.87524 0.78023 1.00000
  H6 H 0.12748 0.79795 0.21389 1.00000
  H7 H 0.81609 0.52427 0.75854 1.00000
  H8 H 0.08793 0.50800 0.25294 1.00000
  H9 H 0.20923 0.90945 0.56271 1.00000
  H10 H 0.77264 0.43225 0.44175 1.00000
  Pt1 Pt 0.95519 0.14730 0.00317 1.00000
  Pt2 Pt 0.44303 0.44052 0.00602 1.00000
  Pt3 Pt 0.95678 0.16742 0.49387 1.00000
  Pt4 Pt 0.05839 0.64546 0.52993 1.00000
  O1 O 0.99654 0.61805 0.77550 1.00000
  O2 O 0.91166 0.29583 0.20983 1.00000
  O3 O 0.92125 0.04948 0.75093 1.00000
  O4 O 0.19935 0.64908 0.32246 1.00000
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