Pr2MgS4
Alexandria ALEXAlex-ID: agm005278577 · Space group: Pnma (#62)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C4_80_spg62
Pr2S3 MgS
2023-05-11 17:19:06.926705
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005278577).
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 agm005278577
data_agm005278577
_cell_length_a 3.99945
_cell_length_b 13.07859
_cell_length_c 14.11400
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 738.26307
_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
Pr1 Pr 0.25000 0.62383 0.57307 1.00000
Pr2 Pr 0.75000 0.37617 0.42693 1.00000
Pr3 Pr 0.75000 0.87617 0.07307 1.00000
Pr4 Pr 0.25000 0.12383 0.92693 1.00000
Pr5 Pr 0.25000 0.62872 0.20793 1.00000
Pr6 Pr 0.75000 0.37128 0.79207 1.00000
Pr7 Pr 0.75000 0.87128 0.70793 1.00000
Pr8 Pr 0.25000 0.12872 0.29207 1.00000
Mg1 Mg 0.75000 0.60546 0.96432 1.00000
Mg2 Mg 0.25000 0.39454 0.03568 1.00000
Mg3 Mg 0.25000 0.89454 0.46432 1.00000
Mg4 Mg 0.75000 0.10546 0.53568 1.00000
S1 S 0.75000 0.49925 0.11250 1.00000
S2 S 0.25000 0.50075 0.88750 1.00000
S3 S 0.25000 0.00075 0.61250 1.00000
S4 S 0.75000 0.99925 0.38750 1.00000
S5 S 0.25000 0.52300 0.38611 1.00000
S6 S 0.75000 0.47700 0.61389 1.00000
S7 S 0.75000 0.97700 0.88611 1.00000
S8 S 0.25000 0.02300 0.11389 1.00000
S9 S 0.25000 0.73266 0.74356 1.00000
S10 S 0.75000 0.26734 0.25644 1.00000
S11 S 0.75000 0.76734 0.24356 1.00000
S12 S 0.25000 0.23266 0.75644 1.00000
S13 S 0.75000 0.77188 0.51588 1.00000
S14 S 0.25000 0.22812 0.48412 1.00000
S15 S 0.25000 0.72812 0.01588 1.00000
S16 S 0.75000 0.27188 0.98412 1.00000
