YTcPH2
Alexandria ALEXAlex-ID: agm005008564 · Space group: Cmcm (#63)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABCD2_1567_spg63
Tc3P2 YH3 YP
2022-07-04 07:28:42.539207
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005008564).
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 agm005008564
data_agm005008564
_cell_length_a 3.74691
_cell_length_b 5.39903
_cell_length_c 6.11017
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 110.30382
_cell_volume 115.92674
_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
Y1 Y 0.71222 0.42444 0.75000 1.00000
Y2 Y 0.28778 0.57556 0.25000 1.00000
Tc1 Tc 0.00000 0.00000 0.00000 1.00000
Tc2 Tc 0.00000 0.00000 0.50000 1.00000
P1 P 0.42981 0.85962 0.75000 1.00000
P2 P 0.57019 0.14038 0.25000 1.00000
H1 H 0.17167 0.34333 0.94022 1.00000
H2 H 0.82833 0.65667 0.05978 1.00000
H3 H 0.17167 0.34333 0.55978 1.00000
H4 H 0.82833 0.65667 0.44022 1.00000
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