KMo2P3O13
Alexandria ALEXAlex-ID: agm019946385 · Space group: P-1 (#2)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3D13_23_spg2
KMo2P3O13
2024-12-08 23:30:52
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm019946385).
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 agm019946385
data_agm019946385
_cell_length_a 6.49931
_cell_length_b 7.66697
_cell_length_c 11.78835
_cell_angle_alpha 76.27567
_cell_angle_beta 85.86028
_cell_angle_gamma 78.52290
_cell_volume 559.03859
_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
K1 K 0.34863 0.57170 0.77431 1.00000
K2 K 0.65137 0.42830 0.22569 1.00000
Mo1 Mo 0.79559 0.80807 0.89857 1.00000
Mo2 Mo 0.24264 0.19769 0.60239 1.00000
Mo3 Mo 0.20441 0.19193 0.10143 1.00000
Mo4 Mo 0.75736 0.80231 0.39761 1.00000
P1 P 0.87909 0.55172 0.67404 1.00000
P2 P 0.26795 0.95275 0.88356 1.00000
P3 P 0.73895 0.21766 0.66704 1.00000
P4 P 0.26105 0.78234 0.33296 1.00000
P5 P 0.12091 0.44828 0.32596 1.00000
P6 P 0.73205 0.04725 0.11644 1.00000
O1 O 0.89855 0.53357 0.35822 1.00000
O2 O 0.07498 0.79158 0.42044 1.00000
O3 O 0.24799 0.61450 0.27117 1.00000
O4 O 0.51854 0.17349 0.13329 1.00000
O5 O 0.26047 0.00256 0.00241 1.00000
O6 O 0.10537 0.83013 0.88043 1.00000
O7 O 0.47231 0.72330 0.39419 1.00000
O8 O 0.31857 0.97537 0.59367 1.00000
O9 O 0.22987 0.12841 0.78481 1.00000
O10 O 0.74864 0.67048 0.57051 1.00000
O11 O 0.89463 0.16987 0.11957 1.00000
O12 O 0.48146 0.82651 0.86671 1.00000
O13 O 0.25136 0.32952 0.42949 1.00000
O14 O 0.12592 0.34861 0.22834 1.00000
O15 O 0.24999 0.95260 0.23746 1.00000
O16 O 0.92502 0.20842 0.57956 1.00000
O17 O 0.79935 0.62572 0.01568 1.00000
O18 O 0.75201 0.38550 0.72883 1.00000
O19 O 0.77013 0.87159 0.21519 1.00000
O20 O 0.75001 0.04740 0.76254 1.00000
O21 O 0.20065 0.37428 0.98432 1.00000
O22 O 0.10145 0.46643 0.64178 1.00000
O23 O 0.52769 0.27670 0.60581 1.00000
O24 O 0.87408 0.65139 0.77166 1.00000
O25 O 0.68143 0.02463 0.40633 1.00000
O26 O 0.73953 0.99744 0.99759 1.00000
