K2MgPS4
Alexandria ALEXAlex-ID: agm004770169 · Space group: Fddd (#70)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D4_114_spg70
K2PS3 MgS
2022-07-17 04:00:26.394652
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004770169).
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
@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…
# CIF generated by HEAS from Alexandria entry agm004770169
data_agm004770169
_cell_length_a 5.89403
_cell_length_b 7.33888
_cell_length_c 11.99030
_cell_angle_alpha 84.33584
_cell_angle_beta 75.77187
_cell_angle_gamma 66.32413
_cell_volume 460.42287
_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 0.18050 0.00000 0.63900 1.00000
K2 K 0.81950 0.00000 0.36100 1.00000
K3 K 0.56950 0.50000 0.86100 1.00000
K4 K 0.93050 0.50000 0.13900 1.00000
Mg1 Mg 0.75000 0.50000 0.50000 1.00000
Mg2 Mg 0.00000 0.00000 0.00000 1.00000
P1 P 0.25000 0.50000 0.50000 1.00000
P2 P 0.50000 0.00000 0.00000 1.00000
S1 S 0.32536 0.80582 0.10285 1.00000
S2 S 0.23403 0.19418 0.89715 1.00000
S3 S 0.86882 0.80582 0.89715 1.00000
S4 S 0.57179 0.19418 0.10285 1.00000
S5 S 0.42464 0.69418 0.39715 1.00000
S6 S 0.51597 0.30582 0.60285 1.00000
S7 S 0.88118 0.69418 0.60285 1.00000
S8 S 0.17821 0.30582 0.39715 1.00000
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