Sr3CaCN4
Alexandria ALEXAlex-ID: agm005272000 · Space group: Pnma (#62)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC3D4_183_spg62
Sr3CaCN4
2024-10-04 04:51:19
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005272000).
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 agm005272000
data_agm005272000
_cell_length_a 3.76704
_cell_length_b 12.13923
_cell_length_c 14.46215
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 661.33846
_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
Sr1 Sr 0.75000 0.88766 0.38961 1.00000
Sr2 Sr 0.25000 0.11234 0.61039 1.00000
Sr3 Sr 0.25000 0.61234 0.88961 1.00000
Sr4 Sr 0.75000 0.38766 0.11039 1.00000
Sr5 Sr 0.75000 0.64962 0.25289 1.00000
Sr6 Sr 0.25000 0.35038 0.74711 1.00000
Sr7 Sr 0.25000 0.85038 0.75289 1.00000
Sr8 Sr 0.75000 0.14962 0.24711 1.00000
Sr9 Sr 0.75000 0.87740 0.96158 1.00000
Sr10 Sr 0.25000 0.12260 0.03842 1.00000
Sr11 Sr 0.25000 0.62260 0.46158 1.00000
Sr12 Sr 0.75000 0.37740 0.53842 1.00000
Ca1 Ca 0.75000 0.60665 0.67460 1.00000
Ca2 Ca 0.25000 0.39335 0.32540 1.00000
Ca3 Ca 0.25000 0.89335 0.17460 1.00000
Ca4 Ca 0.75000 0.10665 0.82540 1.00000
C1 C 0.75000 0.84801 0.58473 1.00000
C2 C 0.25000 0.15199 0.41527 1.00000
C3 C 0.25000 0.65199 0.08473 1.00000
C4 C 0.75000 0.34801 0.91527 1.00000
N1 N 0.75000 0.75543 0.54795 1.00000
N2 N 0.25000 0.24457 0.45205 1.00000
N3 N 0.25000 0.74457 0.04795 1.00000
N4 N 0.75000 0.25543 0.95205 1.00000
N5 N 0.75000 0.94174 0.61939 1.00000
N6 N 0.25000 0.05826 0.38061 1.00000
N7 N 0.25000 0.55826 0.11939 1.00000
N8 N 0.75000 0.44174 0.88061 1.00000
N9 N 0.75000 0.50032 0.37574 1.00000
N10 N 0.25000 0.49968 0.62426 1.00000
N11 N 0.25000 0.99968 0.87574 1.00000
N12 N 0.75000 0.00032 0.12426 1.00000
N13 N 0.75000 0.72055 0.81300 1.00000
N14 N 0.25000 0.27945 0.18700 1.00000
N15 N 0.25000 0.77945 0.31300 1.00000
N16 N 0.75000 0.22055 0.68700 1.00000
