TaCr4H5
Alexandria ALEXAlex-ID: agm006498541 · Space group: I4/m (#87)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB4C5_3_spg79
CrH TaH
2025-05-27 17:18:56
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006498541).
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 agm006498541
data_agm006498541
_cell_length_a 4.78223
_cell_length_b 4.78223
_cell_length_c 4.78223
_cell_angle_alpha 99.58419
_cell_angle_beta 99.58419
_cell_angle_gamma 131.83647
_cell_volume 74.39275
_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
Ta1 Ta 0.99914 0.99914 0.00000 1.00000
Cr1 Cr 0.80866 0.40223 0.21255 1.00000
Cr2 Cr 0.59611 0.80866 0.40644 1.00000
Cr3 Cr 0.40223 0.18968 0.59356 1.00000
Cr4 Cr 0.18968 0.59611 0.78745 1.00000
H1 H 0.31112 0.89231 0.20509 1.00000
H2 H 0.10603 0.31112 0.41880 1.00000
H3 H 0.89231 0.68723 0.58120 1.00000
H4 H 0.68723 0.10603 0.79491 1.00000
H5 H 0.49910 0.49910 0.00000 1.00000
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