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K2P4H6PtO11

Alexandria ALEX

Alex-ID: agm005249537 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
K2P4H6PtO11
Alex-ID
agm005249537
Elements
5
Sites
96
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
1,475.36
ų
Cell a
13.4263
Å
Cell b
13.4263
Å
Cell c
8.1844
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2P4H6PtO11
K
8.00 · 8.3%
P
16.00 · 16.7%
H
24.00 · 25.0%
Pt
4.00 · 4.2%
O
44.00 · 45.8%

Energy & Stability

Energy above hull
0.0554
eV/atom
Formation energy
-1.9724
eV/atom
Corrected total energy
-604.9965
eV
Raw total energy
-574.0958
eV

Electronic Structure

Indirect band gap
2.2592
eV
Direct band gap
2.2592
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4D6E11_0_spg127

Decomposition

KP(HO2)2 KP2H5O8 P2Pt5 P2Pt KPO3

Computed at

2024-10-05 14:23:21

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: agm005249537).

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 agm005249537
data_agm005249537
_cell_length_a     13.42632
_cell_length_b     13.42632
_cell_length_c     8.18437
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1475.36335
_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 0.76976 0.73024 0.00000 1.00000
  K2 K 0.23024 0.26976 0.00000 1.00000
  K3 K 0.73024 0.23024 0.00000 1.00000
  K4 K 0.26976 0.76976 0.00000 1.00000
  K5 K 0.88040 0.61960 0.50000 1.00000
  K6 K 0.11960 0.38040 0.50000 1.00000
  K7 K 0.61960 0.11960 0.50000 1.00000
  K8 K 0.38040 0.88040 0.50000 1.00000
  P1 P 0.62839 0.61761 0.68513 1.00000
  P2 P 0.37161 0.38239 0.68513 1.00000
  P3 P 0.87161 0.11761 0.68513 1.00000
  P4 P 0.12839 0.88239 0.68513 1.00000
  P5 P 0.61761 0.37161 0.68513 1.00000
  P6 P 0.38239 0.62839 0.68513 1.00000
  P7 P 0.11761 0.12839 0.68513 1.00000
  P8 P 0.88239 0.87161 0.68513 1.00000
  P9 P 0.37161 0.38239 0.31487 1.00000
  P10 P 0.62839 0.61761 0.31487 1.00000
  P11 P 0.12839 0.88239 0.31487 1.00000
  P12 P 0.87161 0.11761 0.31487 1.00000
  P13 P 0.38239 0.62839 0.31487 1.00000
  P14 P 0.61761 0.37161 0.31487 1.00000
  P15 P 0.88239 0.87161 0.31487 1.00000
  P16 P 0.11761 0.12839 0.31487 1.00000
  H1 H 0.52495 0.72955 0.77688 1.00000
  H2 H 0.47505 0.27045 0.77688 1.00000
  H3 H 0.97505 0.22955 0.77688 1.00000
  H4 H 0.02495 0.77045 0.77688 1.00000
  H5 H 0.72955 0.47505 0.77688 1.00000
  H6 H 0.27045 0.52495 0.77688 1.00000
  H7 H 0.22955 0.02495 0.77688 1.00000
  H8 H 0.77045 0.97505 0.77688 1.00000
  H9 H 0.47505 0.27045 0.22312 1.00000
  H10 H 0.52495 0.72955 0.22312 1.00000
  H11 H 0.02495 0.77045 0.22312 1.00000
  H12 H 0.97505 0.22955 0.22312 1.00000
  H13 H 0.27045 0.52495 0.22312 1.00000
  H14 H 0.72955 0.47505 0.22312 1.00000
  H15 H 0.77045 0.97505 0.22312 1.00000
  H16 H 0.22955 0.02495 0.22312 1.00000
  H17 H 0.87184 0.37184 0.40664 1.00000
  H18 H 0.12816 0.62816 0.40664 1.00000
  H19 H 0.62816 0.87184 0.40664 1.00000
  H20 H 0.37184 0.12816 0.40664 1.00000
  H21 H 0.12816 0.62816 0.59336 1.00000
  H22 H 0.87184 0.37184 0.59336 1.00000
  H23 H 0.37184 0.12816 0.59336 1.00000
  H24 H 0.62816 0.87184 0.59336 1.00000
  Pt1 Pt 0.50000 0.50000 0.68047 1.00000
  Pt2 Pt 0.00000 0.00000 0.68047 1.00000
  Pt3 Pt 0.50000 0.50000 0.31953 1.00000
  Pt4 Pt 0.00000 0.00000 0.31953 1.00000
  O1 O 0.64777 0.66295 0.50000 1.00000
  O2 O 0.35223 0.33705 0.50000 1.00000
  O3 O 0.85223 0.16295 0.50000 1.00000
  O4 O 0.14777 0.83705 0.50000 1.00000
  O5 O 0.66295 0.35223 0.50000 1.00000
  O6 O 0.33705 0.64777 0.50000 1.00000
  O7 O 0.16295 0.14777 0.50000 1.00000
  O8 O 0.83705 0.85223 0.50000 1.00000
  O9 O 0.60168 0.71748 0.78157 1.00000
  O10 O 0.39832 0.28252 0.78157 1.00000
  O11 O 0.89832 0.21748 0.78157 1.00000
  O12 O 0.10168 0.78252 0.78157 1.00000
  O13 O 0.71748 0.39832 0.78157 1.00000
  O14 O 0.28252 0.60168 0.78157 1.00000
  O15 O 0.21748 0.10168 0.78157 1.00000
  O16 O 0.78252 0.89832 0.78157 1.00000
  O17 O 0.39832 0.28252 0.21843 1.00000
  O18 O 0.60168 0.71748 0.21843 1.00000
  O19 O 0.10168 0.78252 0.21843 1.00000
  O20 O 0.89832 0.21748 0.21843 1.00000
  O21 O 0.28252 0.60168 0.21843 1.00000
  O22 O 0.71748 0.39832 0.21843 1.00000
  O23 O 0.78252 0.89832 0.21843 1.00000
  O24 O 0.21748 0.10168 0.21843 1.00000
  O25 O 0.73125 0.58522 0.74713 1.00000
  O26 O 0.26875 0.41478 0.74713 1.00000
  O27 O 0.76875 0.08522 0.74713 1.00000
  O28 O 0.23125 0.91478 0.74713 1.00000
  O29 O 0.58522 0.26875 0.74713 1.00000
  O30 O 0.41478 0.73125 0.74713 1.00000
  O31 O 0.08522 0.23125 0.74713 1.00000
  O32 O 0.91478 0.76875 0.74713 1.00000
  O33 O 0.26875 0.41478 0.25287 1.00000
  O34 O 0.73125 0.58522 0.25287 1.00000
  O35 O 0.23125 0.91478 0.25287 1.00000
  O36 O 0.76875 0.08522 0.25287 1.00000
  O37 O 0.41478 0.73125 0.25287 1.00000
  O38 O 0.58522 0.26875 0.25287 1.00000
  O39 O 0.91478 0.76875 0.25287 1.00000
  O40 O 0.08522 0.23125 0.25287 1.00000
  O41 O 0.90404 0.40404 0.50000 1.00000
  O42 O 0.09596 0.59596 0.50000 1.00000
  O43 O 0.59596 0.90404 0.50000 1.00000
  O44 O 0.40404 0.09596 0.50000 1.00000
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