CaH8C2N4O5
Alexandria ALEXAlex-ID: agm005236738 · Space group: P-1 (#2)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C4D5E8_5_spg2
CaCO3 H6C(NO)2 H3N N2
2024-10-05 10:01:35
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005236738).
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 agm005236738
data_agm005236738
_cell_length_a 6.42902
_cell_length_b 7.75008
_cell_length_c 7.93097
_cell_angle_alpha 79.11403
_cell_angle_beta 83.40275
_cell_angle_gamma 74.06738
_cell_volume 372.31295
_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 0.80399 0.88021 0.94825 1.00000
Ca2 Ca 0.19601 0.11979 0.05175 1.00000
H1 H 0.51403 0.51222 0.75445 1.00000
H2 H 0.48597 0.48778 0.24555 1.00000
H3 H 0.83796 0.63404 0.66806 1.00000
H4 H 0.16204 0.36596 0.33194 1.00000
H5 H 0.84172 0.50038 0.86048 1.00000
H6 H 0.15828 0.49962 0.13952 1.00000
H7 H 0.81936 0.21432 0.43521 1.00000
H8 H 0.18064 0.78568 0.56479 1.00000
H9 H 0.52204 0.12493 0.64458 1.00000
H10 H 0.47796 0.87507 0.35542 1.00000
H11 H 0.70491 0.95434 0.56619 1.00000
H12 H 0.29509 0.04566 0.43381 1.00000
H13 H 0.79638 0.65374 0.28525 1.00000
H14 H 0.20362 0.34626 0.71475 1.00000
H15 H 0.78611 0.49893 0.17370 1.00000
H16 H 0.21389 0.50107 0.82630 1.00000
C1 C 0.38000 0.74646 0.85594 1.00000
C2 C 0.62000 0.25354 0.14406 1.00000
C3 C 0.97692 0.18357 0.65608 1.00000
C4 C 0.02308 0.81643 0.34392 1.00000
N1 N 0.54711 0.62573 0.78043 1.00000
N2 N 0.45289 0.37427 0.21957 1.00000
N3 N 0.76549 0.62280 0.79136 1.00000
N4 N 0.23451 0.37720 0.20864 1.00000
N5 N 0.81073 0.17422 0.56571 1.00000
N6 N 0.18927 0.82578 0.43429 1.00000
N7 N 0.68223 0.05504 0.63938 1.00000
N8 N 0.31777 0.94496 0.36062 1.00000
O1 O 0.42213 0.87310 0.91681 1.00000
O2 O 0.57787 0.12690 0.08319 1.00000
O3 O 0.18926 0.72211 0.85193 1.00000
O4 O 0.81074 0.27789 0.14807 1.00000
O5 O 0.97795 0.11879 0.81650 1.00000
O6 O 0.02205 0.88121 0.18350 1.00000
O7 O 0.11806 0.26191 0.57100 1.00000
O8 O 0.88194 0.73809 0.42900 1.00000
O9 O 0.74509 0.63208 0.17761 1.00000
O10 O 0.25491 0.36792 0.82239 1.00000
