Th2H5C2
Alexandria ALEXAlex-ID: agm007019544 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A2B2C5_551_spg12
H4C Th2H2C C
2024-01-03 11:12:33.035941
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007019544).
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 agm007019544
data_agm007019544
_cell_length_a 3.89245
_cell_length_b 8.49106
_cell_length_c 6.63526
_cell_angle_alpha 30.09432
_cell_angle_beta 90.00000
_cell_angle_gamma 103.25049
_cell_volume 97.80241
_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
H1 H 0.29643 0.59286 0.94677 1.00000
H2 H 0.70357 0.40714 0.05323 1.00000
H3 H 0.30461 0.60923 0.31615 1.00000
H4 H 0.69539 0.39077 0.68385 1.00000
H5 H 0.00000 0.00000 0.00000 1.00000
C1 C 0.43414 0.86828 0.56127 1.00000
C2 C 0.56586 0.13172 0.43873 1.00000
Th1 Th 0.14853 0.29706 0.96507 1.00000
Th2 Th 0.85147 0.70294 0.03493 1.00000
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