Ba3DyC2N4F5
Alexandria ALEXAlex-ID: agm010850255 · Space group: Cm (#8)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3D4E5_2_spg8
BaF2 Dy2(CN2)3 BaCN2
2024-09-25 18:05:22.025504
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm010850255).
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 agm010850255
data_agm010850255
_cell_length_a 6.90907
_cell_length_b 6.90907
_cell_length_c 6.66055
_cell_angle_alpha 77.21333
_cell_angle_beta 77.21333
_cell_angle_gamma 119.91232
_cell_volume 247.20057
_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 0.06909 0.06909 0.34877 1.00000
Ba2 Ba 0.90027 0.56426 0.99948 1.00000
Ba3 Ba 0.56426 0.90027 0.99948 1.00000
Dy1 Dy 0.35626 0.35626 0.71715 1.00000
C1 C 0.05556 0.51056 0.48851 1.00000
C2 C 0.51056 0.05556 0.48851 1.00000
N1 N 0.08281 0.66643 0.33096 1.00000
N2 N 0.02888 0.35159 0.64849 1.00000
N3 N 0.66643 0.08281 0.33096 1.00000
N4 N 0.35159 0.02888 0.64849 1.00000
F1 F 0.99899 0.99899 0.98474 1.00000
F2 F 0.51472 0.51472 0.33844 1.00000
F3 F 0.69398 0.69398 0.70217 1.00000
F4 F 0.23493 0.47343 0.98686 1.00000
F5 F 0.47343 0.23493 0.98686 1.00000
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