Na(Th2H5)2
Alexandria ALEXAlex-ID: agm006499178 · Space group: I4/m (#87)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB4C10_69_spg87
ThH2 ThH3 Na
2024-02-26 10:33:57
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006499178).
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 agm006499178
data_agm006499178
_cell_length_a 6.63543
_cell_length_b 6.63543
_cell_length_c 6.63543
_cell_angle_alpha 99.91587
_cell_angle_beta 99.91587
_cell_angle_gamma 130.96487
_cell_volume 200.71540
_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
Na1 Na 0.00000 0.00000 0.00000 1.00000
Th1 Th 0.39946 0.79891 0.19837 1.00000
Th2 Th 0.79891 0.60054 0.39945 1.00000
Th3 Th 0.20109 0.39946 0.60055 1.00000
Th4 Th 0.60054 0.20109 0.80163 1.00000
H1 H 0.25000 0.75000 0.50000 1.00000
H2 H 0.63917 0.53549 0.69064 1.00000
H3 H 0.05148 0.36083 0.89632 1.00000
H4 H 0.46451 0.15516 0.10368 1.00000
H5 H 0.84484 0.94852 0.30936 1.00000
H6 H 0.36083 0.46451 0.30936 1.00000
H7 H 0.75000 0.25000 0.50000 1.00000
H8 H 0.15516 0.05148 0.69064 1.00000
H9 H 0.53549 0.84484 0.89632 1.00000
H10 H 0.94852 0.63917 0.10368 1.00000
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