TmB2HO5
Alexandria ALEXAlex-ID: agm005243429 · Space group: C2/c (#15)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D5_878_spg15
TmB2HO5
2024-10-05 14:57:37
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005243429).
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 agm005243429
data_agm005243429
_cell_length_a 5.53134
_cell_length_b 5.53134
_cell_length_c 11.47640
_cell_angle_alpha 89.11852
_cell_angle_beta 89.11852
_cell_angle_gamma 103.12588
_cell_volume 341.84981
_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 0.79203 0.68257 0.43764 1.00000
Tm2 Tm 0.31743 0.20797 0.06236 1.00000
Tm3 Tm 0.20797 0.31743 0.56236 1.00000
Tm4 Tm 0.68257 0.79203 0.93764 1.00000
B1 B 0.36234 0.12585 0.78330 1.00000
B2 B 0.87415 0.63766 0.71670 1.00000
B3 B 0.63766 0.87415 0.21670 1.00000
B4 B 0.12585 0.36234 0.28330 1.00000
B5 B 0.88901 0.59044 0.13513 1.00000
B6 B 0.40956 0.11099 0.36487 1.00000
B7 B 0.11099 0.40956 0.86487 1.00000
B8 B 0.59044 0.88901 0.63513 1.00000
H1 H 0.15843 0.71070 0.01045 1.00000
H2 H 0.28930 0.84157 0.48955 1.00000
H3 H 0.84157 0.28930 0.98955 1.00000
H4 H 0.71070 0.15843 0.51045 1.00000
O1 O 0.69173 0.46388 0.06209 1.00000
O2 O 0.53612 0.30827 0.43791 1.00000
O3 O 0.30827 0.53612 0.93791 1.00000
O4 O 0.46388 0.69173 0.56209 1.00000
O5 O 0.04757 0.79758 0.05831 1.00000
O6 O 0.20242 0.95243 0.44169 1.00000
O7 O 0.95243 0.20242 0.94169 1.00000
O8 O 0.79758 0.04757 0.55831 1.00000
O9 O 0.94938 0.57362 0.82579 1.00000
O10 O 0.42638 0.05062 0.67421 1.00000
O11 O 0.05062 0.42638 0.17421 1.00000
O12 O 0.57362 0.94938 0.32579 1.00000
O13 O 0.79573 0.71030 0.23485 1.00000
O14 O 0.28970 0.20427 0.26515 1.00000
O15 O 0.20427 0.28970 0.76515 1.00000
O16 O 0.71030 0.79573 0.73485 1.00000
O17 O 0.43177 0.06061 0.88882 1.00000
O18 O 0.93939 0.56823 0.61118 1.00000
O19 O 0.56823 0.93939 0.11118 1.00000
O20 O 0.06061 0.43177 0.38882 1.00000
