K2YP2S7
Alexandria ALEXAlex-ID: agm011532829 · Space group: P2_1/c (#14)
Basic Information
Formula
K2YP2S7
Alex-ID
agm011532829
Elements
4
Sites
48
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
1,279.97
ų
Cell a
9.2390
Å
Cell b
6.7893
Å
Cell c
21.7625
Å
α angle
90.00
°
β angle
110.34
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
K2YP2S7
K
8.00 · 16.7%
Y
4.00 · 8.3%
P
8.00 · 16.7%
S
28.00 · 58.3%
Energy & Stability
Energy above hull
0.0000
eV/atom
Formation energy
-1.4145
eV/atom
Corrected total energy
-261.4135
eV
Raw total energy
-242.8366
eV
Electronic Structure
Indirect band gap
2.2580
eV
Direct band gap
2.2580
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
AB2C2D7_60_spg14
Decomposition
K2YP2S7
Computed at
2024-12-20 08:15:07
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: agm011532829).
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 agm011532829
data_agm011532829
_cell_length_a 9.23905
_cell_length_b 6.78927
_cell_length_c 21.76248
_cell_angle_alpha 90.00000
_cell_angle_beta 110.33942
_cell_angle_gamma 90.00000
_cell_volume 1279.96874
_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 0.16839 0.97416 0.31835 1.00000
K2 K 0.83161 0.47416 0.18165 1.00000
K3 K 0.83161 0.02584 0.68165 1.00000
K4 K 0.16839 0.52584 0.81835 1.00000
K5 K 0.24129 0.49603 0.49405 1.00000
K6 K 0.75871 0.99603 0.00595 1.00000
K7 K 0.75871 0.50397 0.50595 1.00000
K8 K 0.24129 0.00397 0.99405 1.00000
Y1 Y 0.65847 0.03420 0.34159 1.00000
Y2 Y 0.34153 0.53420 0.15841 1.00000
Y3 Y 0.34153 0.96580 0.65841 1.00000
Y4 Y 0.65847 0.46580 0.84159 1.00000
P1 P 0.44320 0.49301 0.32882 1.00000
P2 P 0.55680 0.99301 0.17118 1.00000
P3 P 0.55680 0.50699 0.67118 1.00000
P4 P 0.44320 0.00699 0.82882 1.00000
P5 P 0.02599 0.00248 0.45329 1.00000
P6 P 0.97401 0.50248 0.04671 1.00000
P7 P 0.97401 0.99752 0.54671 1.00000
P8 P 0.02599 0.49752 0.95329 1.00000
S1 S 0.74445 0.01098 0.51990 1.00000
S2 S 0.25555 0.51098 0.98010 1.00000
S3 S 0.25555 0.98902 0.48010 1.00000
S4 S 0.74445 0.48902 0.01990 1.00000
S5 S 0.58716 0.43121 0.27679 1.00000
S6 S 0.41284 0.93121 0.22321 1.00000
S7 S 0.41284 0.56879 0.72321 1.00000
S8 S 0.58716 0.06879 0.77679 1.00000
S9 S 0.77657 0.01400 0.23918 1.00000
S10 S 0.22343 0.51400 0.26082 1.00000
S11 S 0.22343 0.98600 0.76082 1.00000
S12 S 0.77657 0.48600 0.73918 1.00000
S13 S 0.49862 0.73981 0.38628 1.00000
S14 S 0.50138 0.23981 0.11372 1.00000
S15 S 0.50138 0.26019 0.61372 1.00000
S16 S 0.49862 0.76019 0.88628 1.00000
S17 S 0.92524 0.25533 0.40566 1.00000
S18 S 0.07476 0.75533 0.09434 1.00000
S19 S 0.07476 0.74467 0.59434 1.00000
S20 S 0.92524 0.24467 0.90566 1.00000
S21 S 0.90834 0.77175 0.39822 1.00000
S22 S 0.09166 0.27175 0.10178 1.00000
S23 S 0.09166 0.22825 0.60178 1.00000
S24 S 0.90834 0.72825 0.89822 1.00000
S25 S 0.46468 0.25919 0.39066 1.00000
S26 S 0.53532 0.75919 0.10934 1.00000
S27 S 0.53532 0.74081 0.60934 1.00000
S28 S 0.46468 0.24081 0.89066 1.00000
