GdCN2F
Alexandria ALEXAlex-ID: agm078729639 · Space group: P2_1/m (#11)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABCD2_30_spg11
GdCN2F
2025-01-09 01:07:49
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm078729639).
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
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# CIF generated by HEAS from Alexandria entry agm078729639
data_agm078729639
_cell_length_a 5.48943
_cell_length_b 3.58751
_cell_length_c 6.64335
_cell_angle_alpha 90.00000
_cell_angle_beta 96.49093
_cell_angle_gamma 90.00000
_cell_volume 129.99141
_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
Gd1 Gd 0.85795 0.75000 0.73543 1.00000
Gd2 Gd 0.14205 0.25000 0.26457 1.00000
C1 C 0.64627 0.75000 0.16504 1.00000
C2 C 0.35373 0.25000 0.83496 1.00000
N1 N 0.86101 0.75000 0.12008 1.00000
N2 N 0.13899 0.25000 0.87992 1.00000
N3 N 0.43678 0.75000 0.20875 1.00000
N4 N 0.56322 0.25000 0.79125 1.00000
F1 F 0.83129 0.25000 0.48879 1.00000
F2 F 0.16871 0.75000 0.51121 1.00000
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