Mo3P6RuO24
Alexandria ALEXAlex-ID: agm021006038 · Space group: R3 (#146)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB3C6D24_0_spg146
Mo2P3O13 MoP2O7 PRuO5 RuO2
2025-01-28 11:59:07
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm021006038).
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 agm021006038
data_agm021006038
_cell_length_a 8.97927
_cell_length_b 8.97927
_cell_length_c 8.97927
_cell_angle_alpha 57.40140
_cell_angle_beta 57.40140
_cell_angle_gamma 57.40140
_cell_volume 481.31561
_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
Mo1 Mo 0.85532 0.85532 0.85532 1.00000
Mo2 Mo 0.64307 0.64307 0.64307 1.00000
Mo3 Mo 0.35862 0.35862 0.35862 1.00000
P1 P 0.25442 0.96677 0.52689 1.00000
P2 P 0.96677 0.52689 0.25442 1.00000
P3 P 0.52689 0.25442 0.96677 1.00000
P4 P 0.46275 0.75503 0.03454 1.00000
P5 P 0.03454 0.46275 0.75503 1.00000
P6 P 0.75503 0.03454 0.46275 1.00000
Ru1 Ru 0.14681 0.14681 0.14681 1.00000
O1 O 0.70837 0.87477 0.49120 1.00000
O2 O 0.49120 0.70837 0.87477 1.00000
O3 O 0.06075 0.97469 0.68154 1.00000
O4 O 0.87477 0.49120 0.70837 1.00000
O5 O 0.40901 0.77599 0.58642 1.00000
O6 O 0.27132 0.98367 0.33857 1.00000
O7 O 0.97469 0.68154 0.06075 1.00000
O8 O 0.77599 0.58642 0.40901 1.00000
O9 O 0.58642 0.40901 0.77599 1.00000
O10 O 0.65177 0.73689 0.01473 1.00000
O11 O 0.30915 0.95044 0.02370 1.00000
O12 O 0.01473 0.65177 0.73689 1.00000
O13 O 0.98367 0.33857 0.27132 1.00000
O14 O 0.68154 0.06075 0.97469 1.00000
O15 O 0.33857 0.27132 0.98367 1.00000
O16 O 0.40143 0.60039 0.22518 1.00000
O17 O 0.22518 0.40143 0.60039 1.00000
O18 O 0.02370 0.30915 0.95044 1.00000
O19 O 0.73689 0.01473 0.65177 1.00000
O20 O 0.60039 0.22518 0.40143 1.00000
O21 O 0.12263 0.50083 0.30365 1.00000
O22 O 0.95044 0.02370 0.30915 1.00000
O23 O 0.50083 0.30365 0.12263 1.00000
O24 O 0.30365 0.12263 0.50083 1.00000
