Ca7PbN6
Alexandria ALEXAlex-ID: agm005235968 · Space group: Ibam (#72)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB6C7_41_spg72
Ca3N2 Ca2PbN CaN2
2023-05-11 18:48:45.361504
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005235968).
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 agm005235968
data_agm005235968
_cell_length_a 9.34827
_cell_length_b 9.34827
_cell_length_c 9.34827
_cell_angle_alpha 139.83215
_cell_angle_beta 99.53672
_cell_angle_gamma 94.02331
_cell_volume 494.18469
_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 0.94925 0.28905 0.23830 1.00000
Ca2 Ca 0.05075 0.71095 0.76170 1.00000
Ca3 Ca 0.44925 0.21095 0.66020 1.00000
Ca4 Ca 0.55075 0.78905 0.33980 1.00000
Ca5 Ca 0.15281 0.49529 0.90305 1.00000
Ca6 Ca 0.59224 0.24976 0.09695 1.00000
Ca7 Ca 0.90776 0.00471 0.65752 1.00000
Ca8 Ca 0.34719 0.25024 0.34248 1.00000
Ca9 Ca 0.84719 0.50471 0.09695 1.00000
Ca10 Ca 0.40776 0.75024 0.90305 1.00000
Ca11 Ca 0.09224 0.99529 0.34248 1.00000
Ca12 Ca 0.65281 0.74976 0.65752 1.00000
Ca13 Ca 0.25000 0.75000 0.50000 1.00000
Ca14 Ca 0.75000 0.25000 0.50000 1.00000
Pb1 Pb 0.25000 0.25000 0.00000 1.00000
Pb2 Pb 0.75000 0.75000 0.00000 1.00000
N1 N 0.05684 0.38811 0.09220 1.00000
N2 N 0.29591 0.96464 0.90780 1.00000
N3 N 0.20409 0.11189 0.66873 1.00000
N4 N 0.44316 0.53536 0.33127 1.00000
N5 N 0.94316 0.61189 0.90780 1.00000
N6 N 0.70409 0.03536 0.09220 1.00000
N7 N 0.79591 0.88811 0.33127 1.00000
N8 N 0.55684 0.46464 0.66873 1.00000
N9 N 0.35264 0.87137 0.22401 1.00000
N10 N 0.64736 0.12863 0.77599 1.00000
N11 N 0.85264 0.62863 0.48128 1.00000
N12 N 0.14736 0.37137 0.51872 1.00000
