Ba3CaU2(PO6)2
Alexandria ALEXAlex-ID: agm010792773 · Space group: P1 (#1)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C2D3E12_43_spg1
Ba2U2O7 CaU7O16 BaP3 Ca5U5O18 Ba3(PO4)2
2024-06-24 11:31:22.576470
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm010792773).
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 agm010792773
data_agm010792773
_cell_length_a 4.18793
_cell_length_b 6.14350
_cell_length_c 14.12100
_cell_angle_alpha 103.86605
_cell_angle_beta 94.40841
_cell_angle_gamma 91.28381
_cell_volume 351.36898
_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 0.19120 0.82072 0.81267 1.00000
Ba2 Ba 0.52060 0.61877 0.50953 1.00000
Ba3 Ba 0.90958 0.40111 0.99825 1.00000
Ca1 Ca 0.45375 0.72058 0.22704 1.00000
U1 U 0.64274 0.28426 0.71314 1.00000
U2 U 0.92239 0.29693 0.27411 1.00000
P1 P 0.85675 0.07603 0.45866 1.00000
P2 P 0.57977 0.91536 0.03737 1.00000
O1 O 0.79281 0.01859 0.13534 1.00000
O2 O 0.64418 0.14560 0.54736 1.00000
O3 O 0.38208 0.10493 0.00963 1.00000
O4 O 0.04190 0.29630 0.45269 1.00000
O5 O 0.93480 0.54307 0.19307 1.00000
O6 O 0.65002 0.61070 0.70207 1.00000
O7 O 0.15105 0.30335 0.77971 1.00000
O8 O 0.46419 0.43606 0.31045 1.00000
O9 O 0.65473 0.00491 0.35763 1.00000
O10 O 0.77425 0.81567 0.94894 1.00000
O11 O 0.04483 0.87441 0.47502 1.00000
O12 O 0.38837 0.71265 0.05731 1.00000
Get direct link