Mo(PO3)2
Alexandria ALEXAlex-ID: agm005808976 · Space group: C2/c (#15)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C6_559_spg15
MoPO4 Mo(PO3)3 MoP
2023-07-09 02:19:21.337490
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005808976).
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 agm005808976
data_agm005808976
_cell_length_a 5.06012
_cell_length_b 6.93920
_cell_length_c 6.93920
_cell_angle_alpha 83.32775
_cell_angle_beta 78.20252
_cell_angle_gamma 78.20253
_cell_volume 232.76779
_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 0.25000 0.10090 0.89910 1.00000
Mo2 Mo 0.75000 0.89910 0.10090 1.00000
P1 P 0.26553 0.61927 0.79603 1.00000
P2 P 0.23447 0.20397 0.38073 1.00000
P3 P 0.73447 0.38073 0.20397 1.00000
P4 P 0.76553 0.79603 0.61927 1.00000
O1 O 0.54454 0.65100 0.64579 1.00000
O2 O 0.95546 0.35421 0.34900 1.00000
O3 O 0.45546 0.34900 0.35421 1.00000
O4 O 0.04454 0.64579 0.65100 1.00000
O5 O 0.80319 0.88254 0.41165 1.00000
O6 O 0.69681 0.58835 0.11746 1.00000
O7 O 0.19681 0.11746 0.58835 1.00000
O8 O 0.30319 0.41165 0.88254 1.00000
O9 O 0.18313 0.78322 0.93593 1.00000
O10 O 0.31687 0.06407 0.21678 1.00000
O11 O 0.81687 0.21678 0.06407 1.00000
O12 O 0.68313 0.93593 0.78322 1.00000
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