Tb2HI5
Alexandria ALEXAlex-ID: agm005996920 · Space group: Cmcm (#63)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C5_869_spg63
TbHI2 TbI3
2023-07-10 13:05:47.564819
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005996920).
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 agm005996920
data_agm005996920
_cell_length_a 3.81214
_cell_length_b 8.15614
_cell_length_c 21.17183
_cell_angle_alpha 90.00008
_cell_angle_beta 89.99964
_cell_angle_gamma 103.51485
_cell_volume 640.05293
_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 0.76461 0.52922 0.33738 1.00000
Tb2 Tb 0.76461 0.52922 0.16262 1.00000
Tb3 Tb 0.23539 0.47078 0.66262 1.00000
Tb4 Tb 0.23539 0.47078 0.83738 1.00000
H1 H 0.77163 0.54327 0.75000 1.00000
H2 H 0.22837 0.45673 0.25000 1.00000
I1 I 0.87974 0.75948 0.86970 1.00000
I2 I 0.87974 0.75948 0.63030 1.00000
I3 I 0.35110 0.70219 0.42959 1.00000
I4 I 0.35110 0.70219 0.07041 1.00000
I5 I 0.40440 0.80881 0.25000 1.00000
I6 I 0.59560 0.19119 0.75000 1.00000
I7 I 0.64890 0.29781 0.57041 1.00000
I8 I 0.64890 0.29781 0.92959 1.00000
I9 I 0.12026 0.24052 0.13030 1.00000
I10 I 0.12026 0.24052 0.36970 1.00000
Get direct link