K7Dy2(P2S7)3
Alexandria ALEXAlex-ID: agm009692497 · Space group: P-1 (#2)
Basic Information
Formula
K7Dy2(P2S7)3
Alex-ID
agm009692497
Elements
4
Sites
72
Space group
P-1 (#2)
Crystal system
triclinic
Volume
2,040.44
ų
Cell a
11.6188
Å
Cell b
11.1081
Å
Cell c
16.2792
Å
α angle
86.50
°
β angle
76.80
°
γ angle
87.26
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
K7Dy2(P2S7)3
K
14.00 · 19.4%
Dy
4.00 · 5.6%
P
12.00 · 16.7%
S
42.00 · 58.3%
Energy & Stability
Energy above hull
0.0182
eV/atom
Formation energy
-1.3107
eV/atom
Corrected total energy
-366.4873
eV
Raw total energy
-338.6220
eV
Electronic Structure
Indirect band gap
1.9421
eV
Direct band gap
1.9493
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
A2B6C7D21_0_spg2
Decomposition
KPS3 K3Dy(PS4)2 K2DyP2S7
Computed at
2024-12-19 23:21:10.106530
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: agm009692497).
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
|
Drag to rotate · Scroll to zoom · Right-click to pan
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm009692497
data_agm009692497
_cell_length_a 11.61876
_cell_length_b 11.10806
_cell_length_c 16.27919
_cell_angle_alpha 86.50025
_cell_angle_beta 76.79727
_cell_angle_gamma 87.25988
_cell_volume 2040.43516
_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 0.51450 0.99035 0.19779 1.00000
K2 K 0.43027 0.83786 0.58318 1.00000
K3 K 0.10195 0.16175 0.89429 1.00000
K4 K 0.66264 0.30564 0.97936 1.00000
K5 K 0.99086 0.99350 0.66783 1.00000
K6 K 0.26150 0.51408 0.74560 1.00000
K7 K 0.56977 0.16227 0.41683 1.00000
K8 K 0.73854 0.48593 0.25434 1.00000
K9 K 0.69234 0.34289 0.66085 1.00000
K10 K 0.33722 0.69434 0.02061 1.00000
K11 K 0.89780 0.83817 0.10580 1.00000
K12 K 0.00923 0.00650 0.33220 1.00000
K13 K 0.48557 0.00974 0.80223 1.00000
K14 K 0.30776 0.65711 0.33913 1.00000
Dy1 Dy 0.16942 0.36252 0.52317 1.00000
Dy2 Dy 0.12890 0.33045 0.14708 1.00000
Dy3 Dy 0.87107 0.66945 0.85295 1.00000
Dy4 Dy 0.83060 0.63753 0.47683 1.00000
P1 P 0.61200 0.65664 0.75275 1.00000
P2 P 0.22745 0.01254 0.09676 1.00000
P3 P 0.42068 0.23220 0.65003 1.00000
P4 P 0.91275 0.46369 0.99978 1.00000
P5 P 0.38797 0.34338 0.24723 1.00000
P6 P 0.04985 0.64640 0.59968 1.00000
P7 P 0.74956 0.85851 0.34543 1.00000
P8 P 0.95018 0.35364 0.40032 1.00000
P9 P 0.08718 0.53616 0.00022 1.00000
P10 P 0.57937 0.76788 0.34996 1.00000
P11 P 0.25047 0.14158 0.65460 1.00000
P12 P 0.77259 0.98738 0.90325 1.00000
S1 S 0.95076 0.49683 0.60643 1.00000
S2 S 0.77740 0.39955 0.45584 1.00000
S3 S 0.41081 0.37354 0.56527 1.00000
S4 S 0.25182 0.11196 0.53225 1.00000
S5 S 0.94231 0.29423 0.28448 1.00000
S6 S 0.97792 0.78227 0.53358 1.00000
S7 S 0.55424 0.29828 0.19093 1.00000
S8 S 0.58151 0.71611 0.23231 1.00000
S9 S 0.22263 0.60052 0.54414 1.00000
S10 S 0.44594 0.89059 0.38977 1.00000
S11 S 0.24992 0.88138 0.18162 1.00000
S12 S 0.37130 0.36107 0.37222 1.00000
S13 S 0.30212 0.47163 0.18516 1.00000
S14 S 0.74819 0.88810 0.46778 1.00000
S15 S 0.06295 0.09292 0.11918 1.00000
S16 S 0.44575 0.70177 0.80906 1.00000
S17 S 0.66422 0.83322 0.89006 1.00000
S18 S 0.05769 0.70576 0.71552 1.00000
S19 S 0.10913 0.67511 0.91376 1.00000
S20 S 0.11885 0.27222 0.69110 1.00000
S21 S 0.70779 0.02008 0.02435 1.00000
S22 S 0.79228 0.60471 0.02459 1.00000
S23 S 0.41860 0.28401 0.76765 1.00000
S24 S 0.93705 0.90692 0.88093 1.00000
S25 S 0.76190 0.00644 0.26680 1.00000
S26 S 0.69780 0.52836 0.81483 1.00000
S27 S 0.33577 0.16678 0.10992 1.00000
S28 S 0.20765 0.39513 0.97542 1.00000
S29 S 0.58920 0.62649 0.43469 1.00000
S30 S 0.72174 0.81430 0.75898 1.00000
S31 S 0.23813 0.99365 0.73323 1.00000
S32 S 0.04927 0.50320 0.39357 1.00000
S33 S 0.27829 0.18568 0.24101 1.00000
S34 S 0.92826 0.42095 0.87763 1.00000
S35 S 0.89084 0.32470 0.08621 1.00000
S36 S 0.55406 0.10946 0.61022 1.00000
S37 S 0.29209 0.97992 0.97563 1.00000
S38 S 0.75026 0.11856 0.81835 1.00000
S39 S 0.07168 0.57895 0.12235 1.00000
S40 S 0.62868 0.63893 0.62776 1.00000
S41 S 0.02208 0.21777 0.46644 1.00000
S42 S 0.88117 0.72788 0.30892 1.00000
