BaCN2Cl
Alexandria ALEXAlex-ID: agm005014534 · Space group: P2_1/m (#11)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABCD2_1631_spg11
Ba2C(NCl)2 N2 C
2022-07-04 02:33:11.750227
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005014534).
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 agm005014534
data_agm005014534
_cell_length_a 4.90217
_cell_length_b 7.67580
_cell_length_c 5.98812
_cell_angle_alpha 99.88115
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 221.97898
_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
Ba1 Ba 0.75000 0.27053 0.69250 1.00000
Ba2 Ba 0.25000 0.72947 0.30750 1.00000
C1 C 0.25000 0.02437 0.81103 1.00000
C2 C 0.75000 0.97563 0.18897 1.00000
N1 N 0.75000 0.01776 0.99606 1.00000
N2 N 0.25000 0.98224 0.00394 1.00000
N3 N 0.25000 0.07148 0.62629 1.00000
N4 N 0.75000 0.92852 0.37371 1.00000
Cl1 Cl 0.75000 0.45708 0.23945 1.00000
Cl2 Cl 0.25000 0.54292 0.76055 1.00000
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