BaNd2IO8
Alexandria ALEXAlex-ID: agm004904697 · Space group: P2/m (#10)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D8_311_spg2
BaNdIO6 NdO2
2023-01-03 05:58:08.176346
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004904697).
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 agm004904697
data_agm004904697
_cell_length_a 5.37349
_cell_length_b 4.64473
_cell_length_c 7.29802
_cell_angle_alpha 71.47061
_cell_angle_beta 90.28678
_cell_angle_gamma 90.55157
_cell_volume 172.69632
_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
Ba1 Ba 0.00000 0.00000 0.50000 1.00000
Nd1 Nd 0.50202 0.36881 0.78481 1.00000
Nd2 Nd 0.49798 0.63119 0.21519 1.00000
I1 I 0.00000 0.00000 0.00000 1.00000
O1 O 0.00126 0.66052 0.23400 1.00000
O2 O 0.73964 0.82956 0.88930 1.00000
O3 O 0.74079 0.16353 0.11135 1.00000
O4 O 0.99874 0.33948 0.76600 1.00000
O5 O 0.26036 0.17044 0.11070 1.00000
O6 O 0.25921 0.83647 0.88865 1.00000
O7 O 0.49969 0.75646 0.49709 1.00000
O8 O 0.50031 0.24354 0.50291 1.00000
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