NaGaTcH6
Alexandria ALEXAlex-ID: agm007124467 · Space group: P1 (#1)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABCD6_70_spg1
Ga2TcH5 Tc4H3 Ga4Tc Na2TcH9
2024-01-28 03:39:15.853943
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007124467).
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 agm007124467
data_agm007124467
_cell_length_a 3.98879
_cell_length_b 4.68664
_cell_length_c 5.25017
_cell_angle_alpha 77.95977
_cell_angle_beta 91.95021
_cell_angle_gamma 114.95518
_cell_volume 86.86466
_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 0.91048 0.90476 0.95305 1.00000
Ga1 Ga 0.59599 0.30448 0.44742 1.00000
Tc1 Tc 0.32342 0.69729 0.48496 1.00000
H1 H 0.97952 0.43516 0.71291 1.00000
H2 H 0.47148 0.98976 0.18932 1.00000
H3 H 0.79493 0.81584 0.47824 1.00000
H4 H 0.08448 0.45292 0.26818 1.00000
H5 H 0.45178 0.49206 0.73805 1.00000
H6 H 0.38768 0.90768 0.72796 1.00000
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