CaH7N2
Alexandria ALEXAlex-ID: agm006208293 · Space group: P1 (#1)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C7_1667_spg1
Ca(H2N)2 CaH2 H3N
2024-02-21 21:44:01
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006208293).
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 agm006208293
data_agm006208293
_cell_length_a 4.06674
_cell_length_b 4.06822
_cell_length_c 8.99586
_cell_angle_alpha 85.04804
_cell_angle_beta 94.05894
_cell_angle_gamma 119.90253
_cell_volume 128.46995
_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 0.73862 0.65360 0.63462 1.00000
H1 H 0.98872 0.84770 0.96377 1.00000
H2 H 0.49382 0.46219 0.30470 1.00000
H3 H 0.72233 0.92465 0.30112 1.00000
H4 H 0.52607 0.61496 0.96008 1.00000
H5 H 0.40517 0.98733 0.63469 1.00000
H6 H 0.76054 0.38518 0.96884 1.00000
H7 H 0.95649 0.69459 0.30985 1.00000
N1 N 0.72466 0.68892 0.35235 1.00000
N2 N 0.75697 0.61981 0.91708 1.00000
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