TmH2ClO2
Alexandria ALEXAlex-ID: agm005263237 · Space group: Pnma (#62)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D2_66_spg62
TmH2ClO2
2023-05-09 13:33:34.181469
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005263237).
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 agm005263237
data_agm005263237
_cell_length_a 3.53960
_cell_length_b 6.27687
_cell_length_c 12.79117
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 284.18891
_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
Tm1 Tm 0.75000 0.25020 0.55145 1.00000
Tm2 Tm 0.75000 0.24980 0.05145 1.00000
Tm3 Tm 0.25000 0.74980 0.44855 1.00000
Tm4 Tm 0.25000 0.75020 0.94855 1.00000
H1 H 0.25000 0.54248 0.65270 1.00000
H2 H 0.25000 0.95752 0.15270 1.00000
H3 H 0.75000 0.45752 0.34730 1.00000
H4 H 0.75000 0.04248 0.84730 1.00000
H5 H 0.25000 0.18646 0.38171 1.00000
H6 H 0.25000 0.31354 0.88171 1.00000
H7 H 0.75000 0.81354 0.61829 1.00000
H8 H 0.75000 0.68646 0.11829 1.00000
Cl1 Cl 0.25000 0.12031 0.71068 1.00000
Cl2 Cl 0.25000 0.37969 0.21068 1.00000
Cl3 Cl 0.75000 0.87969 0.28932 1.00000
Cl4 Cl 0.75000 0.62031 0.78932 1.00000
O1 O 0.25000 0.49822 0.57925 1.00000
O2 O 0.25000 0.00178 0.07925 1.00000
O3 O 0.75000 0.50178 0.42075 1.00000
O4 O 0.75000 0.99822 0.92075 1.00000
O5 O 0.25000 0.12914 0.45301 1.00000
O6 O 0.25000 0.37086 0.95301 1.00000
O7 O 0.75000 0.87086 0.54699 1.00000
O8 O 0.75000 0.62914 0.04699 1.00000
