BaCaUN3
Alexandria ALEXAlex-ID: agm050258299 · Space group: P2_1/m (#11)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABCD3_61_spg11
Ba4UN4 Ba3U4N9 Ca3UN4 Ba
2025-02-28 05:04:35
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm050258299).
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 agm050258299
data_agm050258299
_cell_length_a 6.17196
_cell_length_b 3.61769
_cell_length_c 9.20976
_cell_angle_alpha 90.00000
_cell_angle_beta 90.45120
_cell_angle_gamma 90.00000
_cell_volume 205.63170
_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 0.24709 0.75000 0.00031 1.00000
Ba2 Ba 0.75291 0.25000 0.99969 1.00000
Ca1 Ca 0.07511 0.25000 0.65560 1.00000
Ca2 Ca 0.92489 0.75000 0.34440 1.00000
U1 U 0.57962 0.75000 0.65844 1.00000
U2 U 0.42038 0.25000 0.34156 1.00000
N1 N 0.87041 0.75000 0.77401 1.00000
N2 N 0.44168 0.25000 0.77336 1.00000
N3 N 0.69782 0.25000 0.50709 1.00000
N4 N 0.12959 0.25000 0.22599 1.00000
N5 N 0.30218 0.75000 0.49291 1.00000
N6 N 0.55832 0.75000 0.22664 1.00000
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