Ca2UN3
Alexandria ALEXAlex-ID: agm039733641 · Space group: Fddd (#70)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3_2914_spg15
Ca2UN3
2024-11-17 03:52:43.427733
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm039733641).
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 agm039733641
data_agm039733641
_cell_length_a 11.61148
_cell_length_b 11.06493
_cell_length_c 6.05522
_cell_angle_alpha 79.56424
_cell_angle_beta 69.58124
_cell_angle_gamma 30.85452
_cell_volume 362.40643
_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 0.50109 0.50109 0.99891 1.00000
Ca2 Ca 0.58235 0.58235 0.41765 1.00000
Ca3 Ca 0.66765 0.66765 0.83235 1.00000
Ca4 Ca 0.74891 0.74891 0.25109 1.00000
Ca5 Ca 0.25109 0.25109 0.74891 1.00000
Ca6 Ca 0.83235 0.83235 0.66765 1.00000
Ca7 Ca 0.41765 0.41765 0.58235 1.00000
Ca8 Ca 0.99891 0.99891 0.50109 1.00000
U1 U 0.08348 0.08348 0.91652 1.00000
U2 U 0.16652 0.16652 0.33348 1.00000
U3 U 0.33348 0.33348 0.16652 1.00000
U4 U 0.91652 0.91652 0.08348 1.00000
N1 N 0.87780 0.30384 0.66239 1.00000
N2 N 0.30384 0.87780 0.15597 1.00000
N3 N 0.37220 0.94616 0.58761 1.00000
N4 N 0.94616 0.37220 0.09403 1.00000
N5 N 0.03420 0.46580 0.46580 1.00000
N6 N 0.46580 0.03420 0.03420 1.00000
N7 N 0.09403 0.58761 0.94616 1.00000
N8 N 0.58761 0.09403 0.37220 1.00000
N9 N 0.15597 0.66239 0.30384 1.00000
N10 N 0.66239 0.15597 0.87780 1.00000
N11 N 0.21580 0.78420 0.78420 1.00000
N12 N 0.78420 0.21580 0.21580 1.00000
