Zr2H5C2
Alexandria ALEXAlex-ID: agm007189368 · Space group: P-1 (#2)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A2B2C5_517_spg12
Zr2H2C H4C C
2024-01-03 12:27:03.048363
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007189368).
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 agm007189368
data_agm007189368
_cell_length_a 3.17758
_cell_length_b 8.75811
_cell_length_c 3.19195
_cell_angle_alpha 102.05785
_cell_angle_beta 87.96904
_cell_angle_gamma 89.48848
_cell_volume 86.80408
_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
H1 H 0.18703 0.63075 0.08979 1.00000
H2 H 0.81297 0.36925 0.91021 1.00000
H3 H 0.15371 0.36928 0.51623 1.00000
H4 H 0.84629 0.63072 0.48377 1.00000
H5 H 0.00000 0.00000 0.00000 1.00000
C1 C 0.98719 0.27709 0.65993 1.00000
C2 C 0.01281 0.72291 0.34007 1.00000
Zr1 Zr 0.50821 0.82410 0.89821 1.00000
Zr2 Zr 0.49179 0.17590 0.10179 1.00000
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