MgCuP2O7
Alexandria ALEXAlex-ID: agm005221402 · Space group: P-1 (#2)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D7_71_spg2
MgCuP2O7
2023-05-09 05:20:49.278688
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005221402).
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 agm005221402
data_agm005221402
_cell_length_a 5.39632
_cell_length_b 6.40144
_cell_length_c 7.55670
_cell_angle_alpha 98.79700
_cell_angle_beta 88.48685
_cell_angle_gamma 108.18012
_cell_volume 245.02849
_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 0.66773 0.65852 0.35539 1.00000
Mg2 Mg 0.33227 0.34148 0.64461 1.00000
Cu1 Cu 0.72410 0.15802 0.82114 1.00000
Cu2 Cu 0.27590 0.84198 0.17886 1.00000
P1 P 0.82512 0.68991 0.90899 1.00000
P2 P 0.17488 0.31009 0.09101 1.00000
P3 P 0.77303 0.19872 0.37826 1.00000
P4 P 0.22697 0.80128 0.62174 1.00000
O1 O 0.90958 0.69538 0.10486 1.00000
O2 O 0.09042 0.30462 0.89514 1.00000
O3 O 0.70285 0.86826 0.88897 1.00000
O4 O 0.29715 0.13174 0.11103 1.00000
O5 O 0.64815 0.45416 0.82997 1.00000
O6 O 0.35185 0.54584 0.17003 1.00000
O7 O 0.39574 0.65018 0.57118 1.00000
O8 O 0.60426 0.34982 0.42882 1.00000
O9 O 0.97865 0.21972 0.51726 1.00000
O10 O 0.02135 0.78028 0.48274 1.00000
O11 O 0.90462 0.27335 0.19430 1.00000
O12 O 0.39522 0.04732 0.67810 1.00000
O13 O 0.60478 0.95268 0.32190 1.00000
O14 O 0.09538 0.72665 0.80570 1.00000
