K7Sc2(P2S7)3
Alexandria ALEXAlex-ID: agm009690507 · Space group: P-1 (#2)
Basic Information
Formula
K7Sc2(P2S7)3
Alex-ID
agm009690507
Elements
4
Sites
72
Space group
P-1 (#2)
Crystal system
triclinic
Volume
2,095.26
ų
Cell a
11.5517
Å
Cell b
11.7209
Å
Cell c
16.0462
Å
α angle
84.97
°
β angle
76.49
°
γ angle
83.66
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
K7Sc2(P2S7)3
K
14.00 · 19.4%
Sc
4.00 · 5.6%
P
12.00 · 16.7%
S
42.00 · 58.3%
Energy & Stability
Energy above hull
0.0367
eV/atom
Formation energy
-1.2433
eV/atom
Corrected total energy
-368.5440
eV
Raw total energy
-340.6787
eV
Electronic Structure
Indirect band gap
0.0000
eV
Direct band gap
0.0120
eV
DOS at Fermi level
29.2041
Total magnetisation
3.7856
μB
Additional Information
Prototype ID
A2B6C7D21_0_spg2
Decomposition
K3Sc(PS4)2 KPS3 ScPS4 K3P4S9
Computed at
2024-07-21 12:12:24.978599
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: agm009690507).
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 agm009690507
data_agm009690507
_cell_length_a 11.55173
_cell_length_b 11.72087
_cell_length_c 16.04623
_cell_angle_alpha 84.96778
_cell_angle_beta 76.48928
_cell_angle_gamma 83.66355
_cell_volume 2095.25570
_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 0.52367 0.00304 0.16716 1.00000
K2 K 0.44150 0.83229 0.58956 1.00000
K3 K 0.10654 0.16344 0.89019 1.00000
K4 K 0.61609 0.30209 0.98252 1.00000
K5 K 0.94975 0.96154 0.68219 1.00000
K6 K 0.26968 0.52016 0.75357 1.00000
K7 K 0.55850 0.16771 0.41044 1.00000
K8 K 0.73032 0.47984 0.24643 1.00000
K9 K 0.67021 0.31919 0.69148 1.00000
K10 K 0.38391 0.69791 0.01748 1.00000
K11 K 0.89346 0.83656 0.10981 1.00000
K12 K 0.05025 0.03846 0.31781 1.00000
K13 K 0.47633 0.99696 0.83284 1.00000
K14 K 0.32979 0.68081 0.30852 1.00000
Sc1 Sc 0.09765 0.36967 0.54234 1.00000
Sc2 Sc 0.22666 0.28512 0.10508 1.00000
Sc3 Sc 0.77334 0.71488 0.89492 1.00000
Sc4 Sc 0.90235 0.63033 0.45766 1.00000
P1 P 0.57976 0.67188 0.77883 1.00000
P2 P 0.23843 0.01071 0.07158 1.00000
P3 P 0.41436 0.22331 0.65769 1.00000
P4 P 0.92152 0.49949 0.96832 1.00000
P5 P 0.42024 0.32812 0.22117 1.00000
P6 P 0.12121 0.64786 0.55476 1.00000
P7 P 0.76451 0.82515 0.35825 1.00000
P8 P 0.87879 0.35214 0.44524 1.00000
P9 P 0.07848 0.50051 0.03168 1.00000
P10 P 0.58564 0.77669 0.34231 1.00000
P11 P 0.23549 0.17485 0.64175 1.00000
P12 P 0.76157 0.98929 0.92842 1.00000
S1 S 0.96660 0.56275 0.60332 1.00000
S2 S 0.74505 0.48080 0.48805 1.00000
S3 S 0.46171 0.35791 0.57291 1.00000
S4 S 0.24442 0.18905 0.51186 1.00000
S5 S 0.83845 0.25951 0.35953 1.00000
S6 S 0.08585 0.74408 0.44784 1.00000
S7 S 0.59214 0.25492 0.19486 1.00000
S8 S 0.61117 0.74270 0.21802 1.00000
S9 S 0.25495 0.51920 0.51195 1.00000
S10 S 0.45903 0.90760 0.38014 1.00000
S11 S 0.27591 0.89739 0.16712 1.00000
S12 S 0.41731 0.41510 0.32536 1.00000
S13 S 0.38209 0.42592 0.11559 1.00000
S14 S 0.75558 0.81095 0.48814 1.00000
S15 S 0.08884 0.12214 0.11699 1.00000
S16 S 0.40786 0.74508 0.80514 1.00000
S17 S 0.62950 0.87627 0.97576 1.00000
S18 S 0.16155 0.74049 0.64047 1.00000
S19 S 0.11322 0.66256 0.03529 1.00000
S20 S 0.11031 0.30301 0.69590 1.00000
S21 S 0.78391 0.07212 0.02823 1.00000
S22 S 0.78443 0.60117 0.04016 1.00000
S23 S 0.38883 0.25730 0.78198 1.00000
S24 S 0.91116 0.87786 0.88301 1.00000
S25 S 0.78612 0.97985 0.29727 1.00000
S26 S 0.61791 0.57408 0.88441 1.00000
S27 S 0.37050 0.12373 0.02424 1.00000
S28 S 0.21557 0.39883 0.95984 1.00000
S29 S 0.53829 0.64209 0.42709 1.00000
S30 S 0.70619 0.78856 0.75316 1.00000
S31 S 0.21388 0.02015 0.70273 1.00000
S32 S 0.03340 0.43725 0.39668 1.00000
S33 S 0.29381 0.21144 0.24684 1.00000
S34 S 0.97100 0.58269 0.84936 1.00000
S35 S 0.88678 0.33744 0.96471 1.00000
S36 S 0.54097 0.09240 0.61986 1.00000
S37 S 0.21609 0.92788 0.97177 1.00000
S38 S 0.72409 0.10261 0.83288 1.00000
S39 S 0.02900 0.41731 0.15064 1.00000
S40 S 0.58269 0.58490 0.67464 1.00000
S41 S 0.91415 0.25592 0.55216 1.00000
S42 S 0.88969 0.69699 0.30410 1.00000
