KDyP2H4O9
Alexandria ALEXAlex-ID: agm005251406 · Space group: P2_1/c (#14)
Basic Information
Formula
KDyP2H4O9
Alex-ID
agm005251406
Elements
5
Sites
68
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
861.33
ų
Cell a
7.8536
Å
Cell b
10.3517
Å
Cell c
10.6083
Å
α angle
90.00
°
β angle
90.00
°
γ angle
92.91
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
KDyP2H4O9
K
4.00 · 5.9%
Dy
4.00 · 5.9%
P
8.00 · 11.8%
H
16.00 · 23.5%
O
36.00 · 52.9%
Energy & Stability
Energy above hull
0.0361
eV/atom
Formation energy
-2.4962
eV/atom
Corrected total energy
-466.1753
eV
Raw total energy
-440.8928
eV
Electronic Structure
Indirect band gap
4.7748
eV
Direct band gap
4.7748
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
ABC2D4E9_5_spg14
Decomposition
KP(HO2)2 DyPO4 H2O
Computed at
2024-10-19 02:17:17
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: agm005251406).
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 agm005251406
data_agm005251406
_cell_length_a 7.85362
_cell_length_b 10.35171
_cell_length_c 10.60835
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 92.90891
_cell_volume 861.33004
_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 0.75040 0.80739 0.20085 1.00000
K2 K 0.24960 0.19261 0.79915 1.00000
K3 K 0.24960 0.69261 0.70085 1.00000
K4 K 0.75040 0.30739 0.29915 1.00000
Dy1 Dy 0.74919 0.66891 0.61675 1.00000
Dy2 Dy 0.25081 0.33109 0.38325 1.00000
Dy3 Dy 0.25081 0.83109 0.11675 1.00000
Dy4 Dy 0.74919 0.16891 0.88325 1.00000
P1 P 0.96665 0.87896 0.84934 1.00000
P2 P 0.03335 0.12104 0.15066 1.00000
P3 P 0.03335 0.62104 0.34934 1.00000
P4 P 0.96665 0.37896 0.65066 1.00000
P5 P 0.60722 0.84005 0.88679 1.00000
P6 P 0.39278 0.15995 0.11321 1.00000
P7 P 0.39278 0.65995 0.38679 1.00000
P8 P 0.60722 0.34005 0.61321 1.00000
H1 H 0.77746 0.94958 0.61184 1.00000
H2 H 0.22254 0.05042 0.38816 1.00000
H3 H 0.22254 0.55042 0.11184 1.00000
H4 H 0.77746 0.44958 0.88816 1.00000
H5 H 0.45042 0.97816 0.71165 1.00000
H6 H 0.54958 0.02184 0.28835 1.00000
H7 H 0.54958 0.52184 0.21165 1.00000
H8 H 0.45042 0.47816 0.78835 1.00000
H9 H 0.34558 0.00907 0.58299 1.00000
H10 H 0.65442 0.99093 0.41701 1.00000
H11 H 0.65442 0.49093 0.08299 1.00000
H12 H 0.34558 0.50907 0.91701 1.00000
H13 H 0.58370 0.90834 0.58202 1.00000
H14 H 0.41630 0.09166 0.41798 1.00000
H15 H 0.41630 0.59166 0.08202 1.00000
H16 H 0.58370 0.40834 0.91798 1.00000
O1 O 0.58444 0.73550 0.78511 1.00000
O2 O 0.41556 0.26450 0.21489 1.00000
O3 O 0.41556 0.76450 0.28511 1.00000
O4 O 0.58444 0.23550 0.71489 1.00000
O5 O 0.94360 0.80161 0.72650 1.00000
O6 O 0.05640 0.19839 0.27350 1.00000
O7 O 0.05640 0.69839 0.22650 1.00000
O8 O 0.94360 0.30161 0.77350 1.00000
O9 O 0.95636 0.52501 0.67115 1.00000
O10 O 0.04364 0.47499 0.32885 1.00000
O11 O 0.04364 0.97499 0.17115 1.00000
O12 O 0.95636 0.02501 0.82885 1.00000
O13 O 0.87695 0.65893 0.42369 1.00000
O14 O 0.12305 0.34107 0.57631 1.00000
O15 O 0.12305 0.84107 0.92369 1.00000
O16 O 0.87695 0.15893 0.07631 1.00000
O17 O 0.80319 0.83388 0.93978 1.00000
O18 O 0.19681 0.16612 0.06022 1.00000
O19 O 0.19681 0.66612 0.43978 1.00000
O20 O 0.80319 0.33388 0.56022 1.00000
O21 O 0.70551 0.89748 0.55392 1.00000
O22 O 0.29449 0.10252 0.44608 1.00000
O23 O 0.29449 0.60252 0.05392 1.00000
O24 O 0.70551 0.39748 0.94608 1.00000
O25 O 0.38797 0.94037 0.63757 1.00000
O26 O 0.61203 0.05963 0.36243 1.00000
O27 O 0.61203 0.55963 0.13757 1.00000
O28 O 0.38797 0.44037 0.86243 1.00000
O29 O 0.50265 0.68395 0.50257 1.00000
O30 O 0.49735 0.31605 0.49743 1.00000
O31 O 0.49735 0.81605 0.00257 1.00000
O32 O 0.50265 0.18395 0.99743 1.00000
O33 O 0.59614 0.97793 0.83268 1.00000
O34 O 0.40386 0.02207 0.16732 1.00000
O35 O 0.40386 0.52207 0.33268 1.00000
O36 O 0.59614 0.47793 0.66732 1.00000
