KPH12PtC2N2(ClO2)2
Alexandria ALEXAlex-ID: agm005259989 · Space group: P-1 (#2)
Basic Information
Formula
KPH12PtC2N2(ClO2)2
Alex-ID
agm005259989
Elements
8
Sites
50
Space group
P-1 (#2)
Crystal system
triclinic
Volume
602.39
ų
Cell a
8.2308
Å
Cell b
8.8087
Å
Cell c
8.8765
Å
α angle
84.70
°
β angle
70.23
°
γ angle
85.68
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
KPH12PtC2N2(ClO2)2
K
2.00 · 4.0%
P
2.00 · 4.0%
H
24.00 · 48.0%
Pt
2.00 · 4.0%
C
4.00 · 8.0%
N
4.00 · 8.0%
Cl
4.00 · 8.0%
O
8.00 · 16.0%
Energy & Stability
Energy above hull
0.1520
eV/atom
Formation energy
-1.0223
eV/atom
Corrected total energy
-267.4569
eV
Raw total energy
-261.8386
eV
Electronic Structure
Indirect band gap
2.5209
eV
Direct band gap
2.5487
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0001
μB
Additional Information
Prototype ID
ABCD2E2F2G4H12_0_spg2
Decomposition
H4NCl PH6NO4 H4C KCl C Pt
Computed at
2023-05-30 05:50:27.211191
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: agm005259989).
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
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Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm005259989
data_agm005259989
_cell_length_a 8.23078
_cell_length_b 8.80866
_cell_length_c 8.87649
_cell_angle_alpha 84.69985
_cell_angle_beta 70.23473
_cell_angle_gamma 85.67901
_cell_volume 602.39198
_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 0.43131 0.21693 0.57344 1.00000
K2 K 0.56869 0.78307 0.42656 1.00000
P1 P 0.17998 0.78776 0.26274 1.00000
P2 P 0.82002 0.21224 0.73726 1.00000
H1 H 0.20793 0.55020 0.40924 1.00000
H2 H 0.79207 0.44980 0.59076 1.00000
H3 H 0.38355 0.56798 0.22503 1.00000
H4 H 0.61645 0.43202 0.77497 1.00000
H5 H 0.39442 0.81511 0.99675 1.00000
H6 H 0.60558 0.18489 0.00325 1.00000
H7 H 0.22758 0.96220 0.02918 1.00000
H8 H 0.77242 0.03780 0.97082 1.00000
H9 H 0.02484 0.50284 0.25255 1.00000
H10 H 0.97516 0.49716 0.74745 1.00000
H11 H 0.18744 0.37403 0.23312 1.00000
H12 H 0.81256 0.62597 0.76688 1.00000
H13 H 0.14037 0.02772 0.68042 1.00000
H14 H 0.85963 0.97228 0.31958 1.00000
H15 H 0.03327 0.76758 0.01442 1.00000
H16 H 0.96673 0.23242 0.98558 1.00000
H17 H 0.19504 0.79988 0.84476 1.00000
H18 H 0.80496 0.20012 0.15524 1.00000
H19 H 0.13952 0.20197 0.47198 1.00000
H20 H 0.86048 0.79803 0.52802 1.00000
H21 H 0.24938 0.09861 0.33509 1.00000
H22 H 0.75062 0.90139 0.66491 1.00000
H23 H 0.22411 0.90363 0.55937 1.00000
H24 H 0.77589 0.09637 0.44063 1.00000
Pt1 Pt 0.21912 0.51850 0.95703 1.00000
Pt2 Pt 0.78088 0.48150 0.04297 1.00000
C1 C 0.24266 0.58475 0.28002 1.00000
C2 C 0.75734 0.41525 0.71998 1.00000
C3 C 0.25407 0.83833 0.04648 1.00000
C4 C 0.74593 0.16167 0.95352 1.00000
N1 N 0.15741 0.48757 0.20367 1.00000
N2 N 0.84259 0.51243 0.79632 1.00000
N3 N 0.16571 0.75260 0.96233 1.00000
N4 N 0.83429 0.24740 0.03767 1.00000
Cl1 Cl 0.27609 0.25513 0.94927 1.00000
Cl2 Cl 0.72391 0.74487 0.05073 1.00000
Cl3 Cl 0.28718 0.54842 0.67825 1.00000
Cl4 Cl 0.71282 0.45158 0.32175 1.00000
O1 O 0.27670 0.87672 0.34207 1.00000
O2 O 0.72330 0.12328 0.65793 1.00000
O3 O 0.98251 0.80314 0.32280 1.00000
O4 O 0.01749 0.19686 0.67720 1.00000
O5 O 0.23464 0.20459 0.36677 1.00000
O6 O 0.76536 0.79541 0.63323 1.00000
O7 O 0.23094 0.94305 0.65787 1.00000
O8 O 0.76906 0.05695 0.34213 1.00000
