BaEr(BO3)2
Alexandria ALEXAlex-ID: agm004944705 · Space group: C2/c (#15)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D6_120_spg15
Ba3Er2(B2O5)3 Ba3Er(BO3)3 ErBO3 BaO10
2022-07-17 20:59:45.396914
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004944705).
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 agm004944705
data_agm004944705
_cell_length_a 6.50898
_cell_length_b 6.50898
_cell_length_c 6.94441
_cell_angle_alpha 102.79349
_cell_angle_beta 102.79349
_cell_angle_gamma 99.99222
_cell_volume 272.01699
_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 0.13633 0.86367 0.25000 1.00000
Ba2 Ba 0.86367 0.13633 0.75000 1.00000
Er1 Er 0.58823 0.41177 0.25000 1.00000
Er2 Er 0.41177 0.58823 0.75000 1.00000
B1 B 0.38690 0.13530 0.75073 1.00000
B2 B 0.86470 0.61310 0.74927 1.00000
B3 B 0.61310 0.86470 0.24927 1.00000
B4 B 0.13530 0.38690 0.25073 1.00000
O1 O 0.92897 0.41736 0.21479 1.00000
O2 O 0.58264 0.07103 0.28521 1.00000
O3 O 0.07103 0.58264 0.78521 1.00000
O4 O 0.41736 0.92897 0.71479 1.00000
O5 O 0.19560 0.22802 0.12426 1.00000
O6 O 0.77198 0.80440 0.37574 1.00000
O7 O 0.80440 0.77198 0.87574 1.00000
O8 O 0.22802 0.19560 0.62426 1.00000
O9 O 0.30228 0.53462 0.40602 1.00000
O10 O 0.46538 0.69772 0.09398 1.00000
O11 O 0.69772 0.46538 0.59398 1.00000
O12 O 0.53462 0.30228 0.90602 1.00000
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