CaMnP3RuO12
Alexandria ALEXAlex-ID: agm010946385 · Space group: Cc (#9)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABCD3E12_0_spg161
CaMn2(P2O7)2 CaMn(PO3)4 Ca4P6O19 RuO4 RuO2
2024-05-30 23:49:23.478355
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm010946385).
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 agm010946385
data_agm010946385
_cell_length_a 8.63793
_cell_length_b 8.63793
_cell_length_c 8.83667
_cell_angle_alpha 61.17996
_cell_angle_beta 61.17996
_cell_angle_gamma 60.72530
_cell_volume 477.00085
_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 0.49807 0.99286 0.00415 1.00000
Ca2 Ca 0.99286 0.49807 0.50415 1.00000
Mn1 Mn 0.36013 0.84921 0.43825 1.00000
Mn2 Mn 0.84921 0.36013 0.93825 1.00000
P1 P 0.75160 0.96425 0.24490 1.00000
P2 P 0.45684 0.54233 0.25398 1.00000
P3 P 0.03847 0.25380 0.24128 1.00000
P4 P 0.96425 0.75160 0.74490 1.00000
P5 P 0.54233 0.45684 0.75398 1.00000
P6 P 0.25380 0.03847 0.74128 1.00000
Ru1 Ru 0.14398 0.64604 0.06653 1.00000
Ru2 Ru 0.64604 0.14398 0.56653 1.00000
O1 O 0.21062 0.87918 0.92439 1.00000
O2 O 0.98469 0.71084 0.92707 1.00000
O3 O 0.58533 0.93804 0.24770 1.00000
O4 O 0.37704 0.48391 0.93067 1.00000
O5 O 0.71084 0.98469 0.42707 1.00000
O6 O 0.92107 0.77406 0.24774 1.00000
O7 O 0.42929 0.72970 0.26456 1.00000
O8 O 0.26516 0.56006 0.25667 1.00000
O9 O 0.12364 0.79764 0.57326 1.00000
O10 O 0.05403 0.42537 0.24738 1.00000
O11 O 0.77406 0.92107 0.74774 1.00000
O12 O 0.52516 0.61104 0.57667 1.00000
O13 O 0.48391 0.37704 0.43067 1.00000
O14 O 0.22523 0.09309 0.23653 1.00000
O15 O 0.93804 0.58533 0.74770 1.00000
O16 O 0.87918 0.21062 0.42439 1.00000
O17 O 0.72970 0.42929 0.76456 1.00000
O18 O 0.56006 0.26516 0.75667 1.00000
O19 O 0.09309 0.22523 0.73653 1.00000
O20 O 0.30680 0.99918 0.56847 1.00000
O21 O 0.61104 0.52516 0.07667 1.00000
O22 O 0.42537 0.05403 0.74738 1.00000
O23 O 0.99918 0.30680 0.06847 1.00000
O24 O 0.79764 0.12364 0.07326 1.00000
