Th2NbH7
Alexandria ALEXAlex-ID: agm006205102 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C7_484_spg166
NbH ThH3
2023-11-23 18:32:41
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006205102).
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
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# CIF generated by HEAS from Alexandria entry agm006205102
data_agm006205102
_cell_length_a 4.86717
_cell_length_b 4.83460
_cell_length_c 7.88222
_cell_angle_alpha 111.79514
_cell_angle_beta 72.08506
_cell_angle_gamma 120.22748
_cell_volume 147.10793
_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 0.04340 0.71775 0.21919 1.00000
H2 H 0.90313 0.99384 0.77442 1.00000
H3 H 0.40797 0.52748 0.87558 1.00000
H4 H 0.11544 0.18406 0.11809 1.00000
H5 H 0.47312 0.85556 0.49681 1.00000
H6 H 0.53852 0.18405 0.11805 1.00000
H7 H 0.83108 0.52743 0.87555 1.00000
Nb1 Nb 0.97324 0.35577 0.99682 1.00000
Th1 Th 0.36750 0.95269 0.80465 1.00000
Th2 Th 0.57898 0.75876 0.18900 1.00000
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