NaCa2U(CuO2)4
Alexandria ALEXAlex-ID: agm010314749 · Space group: P1 (#1)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D4E8_35_spg1
Na4UO5 Na2UO4 Ca3UO6 Cu CuO
2024-06-01 04:42:56.417758
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm010314749).
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 agm010314749
data_agm010314749
_cell_length_a 3.54881
_cell_length_b 4.36964
_cell_length_c 14.50797
_cell_angle_alpha 86.32610
_cell_angle_beta 85.65938
_cell_angle_gamma 90.12799
_cell_volume 223.86333
_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
Na1 Na 0.50065 0.44136 0.22018 1.00000
Ca1 Ca 0.90803 0.34019 0.67496 1.00000
Ca2 Ca 0.15977 0.91047 0.34840 1.00000
U1 U 0.41280 0.28485 0.94225 1.00000
Cu1 Cu 0.94478 0.98170 0.14468 1.00000
Cu2 Cu 0.26969 0.81367 0.80444 1.00000
Cu3 Cu 0.67563 0.38860 0.45005 1.00000
Cu4 Cu 0.40947 0.86247 0.57214 1.00000
O1 O 0.93998 0.41325 0.33388 1.00000
O2 O 0.12449 0.83799 0.68674 1.00000
O3 O 0.92057 0.30283 0.84913 1.00000
O4 O 0.89215 0.27566 0.02921 1.00000
O5 O 0.44213 0.36210 0.57325 1.00000
O6 O 0.63701 0.88792 0.45159 1.00000
O7 O 0.42268 0.94147 0.19067 1.00000
O8 O 0.40777 0.78789 0.92751 1.00000
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