Cr5(TcH)2
Alexandria ALEXAlex-ID: agm007108375 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A2B2C5_115_spg12
CrTcH2 Tc4H3 Cr
2025-05-26 19:17:17
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007108375).
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 agm007108375
data_agm007108375
_cell_length_a 4.89726
_cell_length_b 4.89726
_cell_length_c 6.83618
_cell_angle_alpha 83.75128
_cell_angle_beta 96.24872
_cell_angle_gamma 145.25585
_cell_volume 92.82929
_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
Cr1 Cr 0.71526 0.28474 0.13466 1.00000
Cr2 Cr 0.28474 0.71526 0.86534 1.00000
Cr3 Cr 0.84236 0.15764 0.53979 1.00000
Cr4 Cr 0.15764 0.84236 0.46021 1.00000
Cr5 Cr 0.00000 0.00000 0.00000 1.00000
Tc1 Tc 0.56644 0.43356 0.71615 1.00000
Tc2 Tc 0.43356 0.56644 0.28385 1.00000
H1 H 0.87314 0.12686 0.79673 1.00000
H2 H 0.12686 0.87314 0.20327 1.00000
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