Tc2(H2Ir)3
Alexandria ALEXAlex-ID: agm006358336 · Space group: P-1 (#2)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A2B3C6_738_spg2
TcIr2 H2 TcIr
2024-02-24 16:16:03
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006358336).
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 agm006358336
data_agm006358336
_cell_length_a 4.71800
_cell_length_b 4.61661
_cell_length_c 5.30601
_cell_angle_alpha 101.80527
_cell_angle_beta 104.78699
_cell_angle_gamma 111.75374
_cell_volume 97.85699
_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
Tc1 Tc 0.95842 0.54629 0.27972 1.00000
Tc2 Tc 0.04158 0.45371 0.72028 1.00000
H1 H 0.38890 0.20691 0.27823 1.00000
H2 H 0.71259 0.71521 0.41231 1.00000
H3 H 0.24665 0.45989 0.11520 1.00000
H4 H 0.61110 0.79309 0.72177 1.00000
H5 H 0.28741 0.28479 0.58769 1.00000
H6 H 0.75335 0.54011 0.88480 1.00000
Ir1 Ir 0.54955 0.93615 0.25180 1.00000
Ir2 Ir 0.45045 0.06385 0.74820 1.00000
Ir3 Ir 0.00000 0.00000 0.00000 1.00000
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