MgCr2O4
Alexandria ALEXAlex-ID: agm005254199 · Space group: Imma (#74)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C4_6_spg74
MgCr2O4
2022-12-12 10:33:54.697103
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005254199).
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 agm005254199
data_agm005254199
_cell_length_a 5.91741
_cell_length_b 5.91741
_cell_length_c 5.91741
_cell_angle_alpha 118.87751
_cell_angle_beta 115.84930
_cell_angle_gamma 94.64925
_cell_volume 151.69215
_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 0.00000 0.50000 0.50000 1.00000
Mg2 Mg 0.50000 0.50000 0.00000 1.00000
Cr1 Cr 0.61910 0.86910 0.75000 1.00000
Cr2 Cr 0.38090 0.13090 0.25000 1.00000
Cr3 Cr 0.00000 0.50000 0.00000 1.00000
Cr4 Cr 0.00000 0.00000 0.50000 1.00000
O1 O 0.25308 0.73546 0.98239 1.00000
O2 O 0.77649 0.24342 0.53307 1.00000
O3 O 0.25308 0.27069 0.51761 1.00000
O4 O 0.21035 0.24342 0.96693 1.00000
O5 O 0.78965 0.75658 0.03307 1.00000
O6 O 0.22351 0.75658 0.46693 1.00000
O7 O 0.74692 0.72931 0.48239 1.00000
O8 O 0.74692 0.26454 0.01761 1.00000
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