MgCr3(SO4)6
Alexandria ALEXAlex-ID: agm005262610 · Space group: P1 (#1)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB3C6D24_9_spg1
MgSO4 Cr2(SO4)3 MgS2O7 SO12
2024-10-13 04:16:25
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005262610).
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 agm005262610
data_agm005262610
_cell_length_a 8.91461
_cell_length_b 9.16966
_cell_length_c 8.93558
_cell_angle_alpha 55.66804
_cell_angle_beta 55.54993
_cell_angle_gamma 55.23445
_cell_volume 462.31730
_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
Mg1 Mg 0.66330 0.12087 0.39604 1.00000
Cr1 Cr 0.15253 0.16224 0.15703 1.00000
Cr2 Cr 0.64360 0.63635 0.65251 1.00000
Cr3 Cr 0.85494 0.84197 0.84313 1.00000
S1 S 0.02739 0.78127 0.44598 1.00000
S2 S 0.45164 0.01346 0.77695 1.00000
S3 S 0.77373 0.45982 0.02556 1.00000
S4 S 0.25727 0.53225 0.96137 1.00000
S5 S 0.54857 0.94307 0.25636 1.00000
S6 S 0.95190 0.25217 0.54538 1.00000
O1 O 0.11020 0.28142 0.51858 1.00000
O2 O 0.29431 0.50296 0.11667 1.00000
O3 O 0.97444 0.99981 0.33258 1.00000
O4 O 0.55685 0.08022 0.28547 1.00000
O5 O 0.03415 0.73403 0.63294 1.00000
O6 O 0.20708 0.67315 0.33599 1.00000
O7 O 0.39023 0.18714 0.62096 1.00000
O8 O 0.32762 0.01435 0.97490 1.00000
O9 O 0.64943 0.37850 0.22261 1.00000
O10 O 0.05109 0.66272 0.97612 1.00000
O11 O 0.29393 0.34127 0.97872 1.00000
O12 O 0.34240 0.98741 0.29573 1.00000
O13 O 0.65746 0.99971 0.71734 1.00000
O14 O 0.73092 0.65184 0.00356 1.00000
O15 O 0.98473 0.33662 0.99373 1.00000
O16 O 0.38853 0.61115 0.76241 1.00000
O17 O 0.67238 0.95430 0.05218 1.00000
O18 O 0.61833 0.74729 0.39315 1.00000
O19 O 0.75375 0.38516 0.62558 1.00000
O20 O 0.96700 0.29203 0.34810 1.00000
O21 O 0.46852 0.84598 0.77049 1.00000
O22 O 0.96248 0.05319 0.67384 1.00000
O23 O 0.73281 0.47090 0.87924 1.00000
O24 O 0.84429 0.76750 0.48801 1.00000
