Ca3Zr2UV2O12
Alexandria ALEXAlex-ID: agm010767384 · Space group: P1 (#1)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C2D3E12_32_spg1
Ca5U5O18 CaZrO3 CaV2O4 ZrO2 V
2024-05-09 02:31:00.707476
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm010767384).
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 agm010767384
data_agm010767384
_cell_length_a 5.51966
_cell_length_b 5.73459
_cell_length_c 8.05148
_cell_angle_alpha 90.25631
_cell_angle_beta 90.66783
_cell_angle_gamma 90.08521
_cell_volume 254.83326
_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 0.48614 0.45092 0.25862 1.00000
Ca2 Ca 0.01251 0.95413 0.25661 1.00000
Ca3 Ca 0.51453 0.55589 0.74807 1.00000
Zr1 Zr 0.00100 0.50913 0.49038 1.00000
Zr2 Zr 0.49468 0.98659 0.01408 1.00000
U1 U 0.98556 0.07429 0.77009 1.00000
V1 V 0.00232 0.49610 0.99844 1.00000
V2 V 0.49593 0.00670 0.50142 1.00000
O1 O 0.70248 0.29430 0.56031 1.00000
O2 O 0.81519 0.80706 0.92742 1.00000
O3 O 0.31843 0.68028 0.05185 1.00000
O4 O 0.20723 0.20716 0.44461 1.00000
O5 O 0.31174 0.71105 0.45063 1.00000
O6 O 0.17583 0.17686 0.03826 1.00000
O7 O 0.70581 0.27833 0.92122 1.00000
O8 O 0.80808 0.82062 0.56890 1.00000
O9 O 0.60351 0.04664 0.25231 1.00000
O10 O 0.89358 0.54920 0.24788 1.00000
O11 O 0.35447 0.95705 0.74987 1.00000
O12 O 0.11099 0.43769 0.74905 1.00000
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