Ca2HN4
Alexandria ALEXAlex-ID: agm096404124 · Space group: Pm (#6)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C4_17_spg123
CaHN CaN6 CaN2
2025-04-10 20:07:40
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm096404124).
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 agm096404124
data_agm096404124
_cell_length_a 3.21888
_cell_length_b 4.02905
_cell_length_c 6.83323
_cell_angle_alpha 92.35300
_cell_angle_beta 90.00123
_cell_angle_gamma 90.01851
_cell_volume 88.54539
_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
Ca1 Ca 0.00008 0.90035 0.13032 1.00000
Ca2 Ca 0.00002 0.56169 0.65002 1.00000
H1 H 0.49991 0.13675 0.86793 1.00000
N1 N 0.50005 0.62918 0.91464 1.00000
N2 N 0.49992 0.86560 0.41099 1.00000
N3 N 0.49983 0.09086 0.54158 1.00000
N4 N 0.50018 0.31557 0.98452 1.00000
Get direct link