TbH11(ClO3)2
Alexandria ALEXAlex-ID: agm006700699 · Space group: P-1 (#2)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C6D11_8_spg2
TbH12(ClO2)3 TbH2ClO2 H2O
2025-01-14 16:37:28
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006700699).
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 agm006700699
data_agm006700699
_cell_length_a 7.54655
_cell_length_b 8.37206
_cell_length_c 8.63294
_cell_angle_alpha 95.45242
_cell_angle_beta 114.66900
_cell_angle_gamma 101.38109
_cell_volume 476.17587
_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
Tb1 Tb 0.12863 0.17230 0.68778 1.00000
Tb2 Tb 0.87137 0.82770 0.31222 1.00000
H1 H 0.93680 0.17887 0.31464 1.00000
H2 H 0.06320 0.82113 0.68536 1.00000
H3 H 0.90179 0.15481 0.90644 1.00000
H4 H 0.09821 0.84519 0.09356 1.00000
H5 H 0.81776 0.97395 0.78448 1.00000
H6 H 0.18224 0.02605 0.21552 1.00000
H7 H 0.56570 0.16319 0.91687 1.00000
H8 H 0.43430 0.83681 0.08313 1.00000
H9 H 0.44606 0.98265 0.79711 1.00000
H10 H 0.55394 0.01735 0.20289 1.00000
H11 H 0.41025 0.48185 0.64988 1.00000
H12 H 0.58975 0.51815 0.35012 1.00000
H13 H 0.38859 0.32286 0.52134 1.00000
H14 H 0.61141 0.67714 0.47866 1.00000
H15 H 0.79122 0.34160 0.53357 1.00000
H16 H 0.20878 0.65840 0.46643 1.00000
H17 H 0.96090 0.47540 0.70378 1.00000
H18 H 0.03910 0.52460 0.29622 1.00000
H19 H 0.33953 0.33564 0.07191 1.00000
H20 H 0.66047 0.66436 0.92809 1.00000
H21 H 0.25469 0.47541 0.96973 1.00000
H22 H 0.74531 0.52459 0.03027 1.00000
Cl1 Cl 0.14279 0.69072 0.91484 1.00000
Cl2 Cl 0.85721 0.30928 0.08516 1.00000
Cl3 Cl 0.52970 0.75052 0.68332 1.00000
Cl4 Cl 0.47030 0.24948 0.31668 1.00000
O1 O 0.96308 0.10468 0.39857 1.00000
O2 O 0.03692 0.89532 0.60143 1.00000
O3 O 0.92111 0.08020 0.82124 1.00000
O4 O 0.07889 0.91980 0.17876 1.00000
O5 O 0.42930 0.09076 0.83500 1.00000
O6 O 0.57070 0.90924 0.16500 1.00000
O7 O 0.35774 0.35962 0.61769 1.00000
O8 O 0.64226 0.64038 0.38231 1.00000
O9 O 0.93010 0.36785 0.62745 1.00000
O10 O 0.06990 0.63215 0.37255 1.00000
O11 O 0.28543 0.36647 0.95642 1.00000
O12 O 0.71457 0.63353 0.04358 1.00000
