Ca2Re2N5
Alexandria ALEXAlex-ID: agm009778667 · Space group: Ima2 (#46)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A2B2C5_1_spg46
CaReN2 CaReN3
2024-04-07 20:15:42
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm009778667).
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 agm009778667
data_agm009778667
_cell_length_a 8.46034
_cell_length_b 8.46034
_cell_length_c 8.46034
_cell_angle_alpha 141.46385
_cell_angle_beta 140.10091
_cell_angle_gamma 56.67478
_cell_volume 240.04158
_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 0.12603 0.60604 0.52062 1.00000
Ca2 Ca 0.87397 0.39459 0.48001 1.00000
Ca3 Ca 0.58542 0.10604 0.48001 1.00000
Ca4 Ca 0.41458 0.89459 0.52062 1.00000
Re1 Re 0.00000 0.00820 0.00820 1.00000
Re2 Re 0.50000 0.50820 0.00820 1.00000
Re3 Re 0.19003 0.20656 0.89659 1.00000
Re4 Re 0.80997 0.70656 0.01654 1.00000
N1 N 0.24063 0.24481 0.50775 1.00000
N2 N 0.75937 0.26712 0.00418 1.00000
N3 N 0.23706 0.74481 0.00418 1.00000
N4 N 0.76294 0.76712 0.50775 1.00000
N5 N 0.22178 0.17076 0.10590 1.00000
N6 N 0.77822 0.88411 0.94898 1.00000
N7 N 0.56486 0.67076 0.94898 1.00000
N8 N 0.43514 0.38411 0.10590 1.00000
N9 N 0.09057 0.88264 0.47321 1.00000
N10 N 0.90943 0.38264 0.79207 1.00000
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