NdMg2BiO6
Alexandria ALEXAlex-ID: agm004953301 · Space group: R3 (#146)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D6_266_spg146
NdBiO4 MgO
2022-07-30 14:59:04.061473
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004953301).
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
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# CIF generated by HEAS from Alexandria entry agm004953301
data_agm004953301
_cell_length_a 5.53590
_cell_length_b 5.53579
_cell_length_c 5.83773
_cell_angle_alpha 61.69396
_cell_angle_beta 61.69287
_cell_angle_gamma 59.99396
_cell_volume 129.63735
_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
Nd1 Nd 0.79429 0.79433 0.61706 1.00000
Mg1 Mg 0.52173 0.52174 0.43490 1.00000
Mg2 Mg 0.01667 0.01668 0.95002 1.00000
Bi1 Bi 0.31434 0.31433 0.05697 1.00000
O1 O 0.61910 0.23727 0.23571 1.00000
O2 O 0.23728 0.90786 0.23569 1.00000
O3 O 0.90786 0.61909 0.23570 1.00000
O4 O 0.36339 0.72574 0.74972 1.00000
O5 O 0.72576 0.16115 0.74972 1.00000
O6 O 0.16118 0.36339 0.74971 1.00000
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