Zr8H2C3
Alexandria ALEXAlex-ID: agm006406902 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A2B3C8_280_spg12
Zr2H2C Zr4HC2 Zr
2024-02-26 18:23:39
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006406902).
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 agm006406902
data_agm006406902
_cell_length_a 6.61523
_cell_length_b 6.61523
_cell_length_c 5.79680
_cell_angle_alpha 73.14068
_cell_angle_beta 73.14068
_cell_angle_gamma 60.83753
_cell_volume 208.61597
_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 0.38138 0.38138 0.23853 1.00000
Zr2 Zr 0.61862 0.61862 0.76147 1.00000
Zr3 Zr 0.88161 0.88161 0.24581 1.00000
Zr4 Zr 0.11839 0.11839 0.75419 1.00000
Zr5 Zr 0.87232 0.36492 0.25159 1.00000
Zr6 Zr 0.36492 0.87232 0.25159 1.00000
Zr7 Zr 0.63508 0.12768 0.74841 1.00000
Zr8 Zr 0.12768 0.63508 0.74841 1.00000
H1 H 0.68606 0.68606 0.37738 1.00000
H2 H 0.31394 0.31394 0.62262 1.00000
C1 C 0.00000 0.00000 0.50000 1.00000
C2 C 0.24756 0.75244 0.00000 1.00000
C3 C 0.75244 0.24756 0.00000 1.00000
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