MgCr3(SO4)6
Alexandria ALEXAlex-ID: agm005290127 · Space group: R3 (#146)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB3C6D24_8_spg146
MgSO4 Cr2(SO4)3 MgS2O7 SO12
2024-10-13 05:18:44
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005290127).
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 agm005290127
data_agm005290127
_cell_length_a 8.51938
_cell_length_b 8.51944
_cell_length_c 8.51943
_cell_angle_alpha 60.80897
_cell_angle_beta 60.80830
_cell_angle_gamma 60.80845
_cell_volume 445.20833
_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 0.99929 0.99926 0.99924 1.00000
Cr1 Cr 0.14749 0.14750 0.14750 1.00000
Cr2 Cr 0.63647 0.63646 0.63645 1.00000
Cr3 Cr 0.85376 0.85376 0.85378 1.00000
S1 S 0.03110 0.75797 0.45227 1.00000
S2 S 0.45228 0.03110 0.75796 1.00000
S3 S 0.75797 0.45225 0.03110 1.00000
S4 S 0.25507 0.55233 0.95878 1.00000
S5 S 0.55235 0.95879 0.25506 1.00000
S6 S 0.95878 0.25506 0.55235 1.00000
O1 O 0.10286 0.30618 0.53853 1.00000
O2 O 0.30617 0.53852 0.10288 1.00000
O3 O 0.05374 0.91864 0.25783 1.00000
O4 O 0.53851 0.10288 0.30618 1.00000
O5 O 0.96540 0.84995 0.59459 1.00000
O6 O 0.20628 0.60492 0.45794 1.00000
O7 O 0.45795 0.20627 0.60491 1.00000
O8 O 0.25784 0.05373 0.91862 1.00000
O9 O 0.60489 0.45793 0.20626 1.00000
O10 O 0.09174 0.74657 0.92289 1.00000
O11 O 0.18486 0.40013 0.00609 1.00000
O12 O 0.40015 0.00612 0.18485 1.00000
O13 O 0.59457 0.96545 0.84996 1.00000
O14 O 0.84993 0.59457 0.96548 1.00000
O15 O 0.91862 0.25784 0.05374 1.00000
O16 O 0.40684 0.55706 0.76879 1.00000
O17 O 0.74656 0.92290 0.09177 1.00000
O18 O 0.55704 0.76881 0.40683 1.00000
O19 O 0.76878 0.40682 0.55706 1.00000
O20 O 0.00610 0.18484 0.40014 1.00000
O21 O 0.47446 0.87270 0.71148 1.00000
O22 O 0.92290 0.09174 0.74657 1.00000
O23 O 0.71152 0.47443 0.87268 1.00000
O24 O 0.87271 0.71148 0.47441 1.00000
