MoPO5
Alexandria ALEXAlex-ID: agm003236502 · Space group: Fdd2 (#43)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC5_1_spg70
MoPO5
2021-12-23 03:36:12.531223
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003236502).
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 agm003236502
data_agm003236502
_cell_length_a 10.34146
_cell_length_b 9.02601
_cell_length_c 7.15553
_cell_angle_alpha 78.51267
_cell_angle_beta 58.79461
_cell_angle_gamma 42.69271
_cell_volume 367.87006
_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 0.87895 0.38324 0.39623 1.00000
Mo2 Mo 0.34158 0.39623 0.38324 1.00000
Mo3 Mo 0.86676 0.37105 0.90842 1.00000
Mo4 Mo 0.85377 0.90842 0.37105 1.00000
P1 P 0.03098 0.53913 0.96801 1.00000
P2 P 0.71087 0.21902 0.78812 1.00000
P3 P 0.46188 0.96801 0.53913 1.00000
P4 P 0.28199 0.78812 0.21902 1.00000
O1 O 0.60311 0.72082 0.43953 1.00000
O2 O 0.65866 0.18027 0.33603 1.00000
O3 O 0.30313 0.65220 0.39652 1.00000
O4 O 0.81047 0.01345 0.64689 1.00000
O5 O 0.21831 0.10041 0.74501 1.00000
O6 O 0.43384 0.10569 0.36186 1.00000
O7 O 0.06973 0.59134 0.42497 1.00000
O8 O 0.82503 0.33603 0.18027 1.00000
O9 O 0.91397 0.42497 0.59134 1.00000
O10 O 0.14959 0.03169 0.31373 1.00000
O11 O 0.23655 0.43953 0.72082 1.00000
O12 O 0.50499 0.31373 0.03169 1.00000
O13 O 0.93627 0.74501 0.10041 1.00000
O14 O 0.14431 0.81616 0.15139 1.00000
O15 O 0.09861 0.36186 0.10569 1.00000
O16 O 0.88814 0.15139 0.81616 1.00000
O17 O 0.85348 0.60186 0.94687 1.00000
O18 O 0.64814 0.39652 0.65220 1.00000
O19 O 0.52918 0.64689 0.01345 1.00000
O20 O 0.59780 0.94687 0.60186 1.00000
