Zr6H2C3
Alexandria ALEXAlex-ID: agm006343386 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A2B3C6_72_spg155
Zr2H2C Zr4HC2
2024-02-23 18:22:46
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006343386).
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 agm006343386
data_agm006343386
_cell_length_a 5.81249
_cell_length_b 5.81249
_cell_length_c 5.65195
_cell_angle_alpha 80.39288
_cell_angle_beta 80.39288
_cell_angle_gamma 120.11598
_cell_volume 155.66802
_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
Zr1 Zr 0.40936 0.07717 0.76601 1.00000
Zr2 Zr 0.74118 0.74118 0.76675 1.00000
Zr3 Zr 0.07717 0.40936 0.76601 1.00000
Zr4 Zr 0.25882 0.25882 0.23325 1.00000
Zr5 Zr 0.59064 0.92283 0.23399 1.00000
Zr6 Zr 0.92283 0.59064 0.23399 1.00000
H1 H 0.16701 0.83299 0.50000 1.00000
H2 H 0.83299 0.16701 0.50000 1.00000
C1 C 0.00000 0.00000 0.00000 1.00000
C2 C 0.33286 0.66714 0.00000 1.00000
C3 C 0.66714 0.33286 0.00000 1.00000
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