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KP2H4PtO9

Alexandria ALEX

Alex-ID: agm005267344 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
KP2H4PtO9
Alex-ID
agm005267344
Elements
5
Sites
68
Space group
P-1 (#2)
Crystal system
triclinic
Volume
813.61
ų
Cell a
7.9879
Å
Cell b
8.1288
Å
Cell c
14.0958
Å
α angle
81.06
°
β angle
80.59
°
γ angle
64.86
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KP2H4PtO9
K
4.00 · 5.9%
P
8.00 · 11.8%
H
16.00 · 23.5%
Pt
4.00 · 5.9%
O
36.00 · 52.9%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.9758
eV/atom
Corrected total energy
-436.7245
eV
Raw total energy
-411.4421
eV

Electronic Structure

Indirect band gap
1.9361
eV
Direct band gap
1.9621
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4E9_10_spg2

Decomposition

KP2H4PtO9

Computed at

2024-10-05 05:28:06

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: agm005267344).

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 agm005267344
data_agm005267344
_cell_length_a     7.98788
_cell_length_b     8.12884
_cell_length_c     14.09578
_cell_angle_alpha  81.06150
_cell_angle_beta   80.59459
_cell_angle_gamma  64.85571
_cell_volume       813.60740
_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
  K1 K 0.89023 0.35259 0.36417 1.00000
  K2 K 0.10977 0.64741 0.63583 1.00000
  K3 K 0.62176 0.17711 0.09746 1.00000
  K4 K 0.37824 0.82289 0.90254 1.00000
  P1 P 0.35987 0.30778 0.36342 1.00000
  P2 P 0.64013 0.69222 0.63658 1.00000
  P3 P 0.13719 0.11421 0.60294 1.00000
  P4 P 0.86281 0.88579 0.39706 1.00000
  P5 P 0.30816 0.37552 0.85596 1.00000
  P6 P 0.69184 0.62448 0.14404 1.00000
  P7 P 0.10849 0.13829 0.09440 1.00000
  P8 P 0.89151 0.86171 0.90560 1.00000
  H1 H 0.45182 0.70072 0.31394 1.00000
  H2 H 0.54818 0.29928 0.68606 1.00000
  H3 H 0.23833 0.83056 0.34978 1.00000
  H4 H 0.76167 0.16944 0.65022 1.00000
  H5 H 0.55587 0.39986 0.26365 1.00000
  H6 H 0.44413 0.60014 0.73635 1.00000
  H7 H 0.92845 0.39254 0.58766 1.00000
  H8 H 0.07155 0.60746 0.41234 1.00000
  H9 H 0.77369 0.27139 0.86617 1.00000
  H10 H 0.22631 0.72861 0.13383 1.00000
  H11 H 0.78664 0.43266 0.78541 1.00000
  H12 H 0.21336 0.56734 0.21459 1.00000
  H13 H 0.55057 0.11824 0.88984 1.00000
  H14 H 0.44943 0.88176 0.11016 1.00000
  H15 H 0.96880 0.05419 0.23583 1.00000
  H16 H 0.03120 0.94581 0.76417 1.00000
  Pt1 Pt 0.45742 0.90960 0.45003 1.00000
  Pt2 Pt 0.54258 0.09040 0.54997 1.00000
  Pt3 Pt 0.90421 0.46758 0.94844 1.00000
  Pt4 Pt 0.09579 0.53242 0.05156 1.00000
  O1 O 0.36391 0.75792 0.37128 1.00000
  O2 O 0.63609 0.24208 0.62872 1.00000
  O3 O 0.31888 0.13623 0.36339 1.00000
  O4 O 0.68112 0.86377 0.63661 1.00000
  O5 O 0.53255 0.28321 0.28428 1.00000
  O6 O 0.46745 0.71679 0.71572 1.00000
  O7 O 0.19148 0.47895 0.33392 1.00000
  O8 O 0.80852 0.52105 0.66608 1.00000
  O9 O 0.40849 0.32266 0.46397 1.00000
  O10 O 0.59151 0.67734 0.53603 1.00000
  O11 O 0.21371 0.95645 0.53534 1.00000
  O12 O 0.78629 0.04355 0.46466 1.00000
  O13 O 0.01848 0.29731 0.54178 1.00000
  O14 O 0.98152 0.70269 0.45822 1.00000
  O15 O 0.00262 0.07867 0.68486 1.00000
  O16 O 0.99738 0.92133 0.31514 1.00000
  O17 O 0.29927 0.13792 0.63979 1.00000
  O18 O 0.70073 0.86208 0.36021 1.00000
  O19 O 0.74782 0.40392 0.85534 1.00000
  O20 O 0.25218 0.59608 0.14466 1.00000
  O21 O 0.10748 0.41491 0.83689 1.00000
  O22 O 0.89252 0.58509 0.16311 1.00000
  O23 O 0.30906 0.47969 0.94074 1.00000
  O24 O 0.69094 0.52031 0.05926 1.00000
  O25 O 0.41056 0.16253 0.88260 1.00000
  O26 O 0.58944 0.83747 0.11740 1.00000
  O27 O 0.40550 0.43266 0.76281 1.00000
  O28 O 0.59450 0.56734 0.23719 1.00000
  O29 O 0.01373 0.19818 0.99841 1.00000
  O30 O 0.98627 0.80182 0.00159 1.00000
  O31 O 0.24930 0.93930 0.09559 1.00000
  O32 O 0.75070 0.06070 0.90441 1.00000
  O33 O 0.20944 0.26251 0.10476 1.00000
  O34 O 0.79056 0.73749 0.89524 1.00000
  O35 O 0.94656 0.16127 0.17899 1.00000
  O36 O 0.05344 0.83873 0.82101 1.00000
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