MnP3(HO2)6
Alexandria ALEXAlex-ID: agm005221193 · Space group: P2/c (#13)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB3C6D12_16_spg13
MnPH2O5 MnP2HO7 PH3O4
2024-10-18 16:22:05
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005221193).
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 agm005221193
data_agm005221193
_cell_length_a 7.85520
_cell_length_b 4.99581
_cell_length_c 12.63715
_cell_angle_alpha 90.00000
_cell_angle_beta 96.13316
_cell_angle_gamma 90.00000
_cell_volume 493.08236
_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
Mn1 Mn 0.50000 0.00000 0.50000 1.00000
Mn2 Mn 0.50000 0.00000 0.00000 1.00000
P1 P 0.72005 0.49525 0.60007 1.00000
P2 P 0.27995 0.49525 0.89993 1.00000
P3 P 0.27995 0.50475 0.39993 1.00000
P4 P 0.72005 0.50475 0.10007 1.00000
P5 P 0.50000 0.76165 0.75000 1.00000
P6 P 0.50000 0.23835 0.25000 1.00000
H1 H 0.98907 0.35572 0.63267 1.00000
H2 H 0.01093 0.35572 0.86733 1.00000
H3 H 0.01093 0.64428 0.36733 1.00000
H4 H 0.98907 0.64428 0.13267 1.00000
H5 H 0.80053 0.93805 0.35643 1.00000
H6 H 0.19947 0.93805 0.14357 1.00000
H7 H 0.19947 0.06195 0.64357 1.00000
H8 H 0.80053 0.06195 0.85643 1.00000
H9 H 0.98681 0.06417 0.36981 1.00000
H10 H 0.01319 0.06417 0.13019 1.00000
H11 H 0.01319 0.93583 0.63019 1.00000
H12 H 0.98681 0.93583 0.86981 1.00000
O1 O 0.64769 0.68762 0.51364 1.00000
O2 O 0.35231 0.68762 0.98636 1.00000
O3 O 0.35231 0.31238 0.48636 1.00000
O4 O 0.64769 0.31238 0.01364 1.00000
O5 O 0.41173 0.91218 0.65657 1.00000
O6 O 0.58827 0.91218 0.84343 1.00000
O7 O 0.58827 0.08782 0.34343 1.00000
O8 O 0.41173 0.08782 0.15657 1.00000
O9 O 0.68852 0.20050 0.57425 1.00000
O10 O 0.31148 0.20050 0.92575 1.00000
O11 O 0.31148 0.79950 0.42575 1.00000
O12 O 0.68852 0.79950 0.07425 1.00000
O13 O 0.91590 0.53691 0.62691 1.00000
O14 O 0.08410 0.53691 0.87309 1.00000
O15 O 0.08410 0.46309 0.37309 1.00000
O16 O 0.91590 0.46309 0.12691 1.00000
O17 O 0.63853 0.55799 0.70962 1.00000
O18 O 0.36147 0.55799 0.79038 1.00000
O19 O 0.36147 0.44201 0.29038 1.00000
O20 O 0.63853 0.44201 0.20962 1.00000
O21 O 0.92368 0.89580 0.36029 1.00000
O22 O 0.07632 0.89580 0.13971 1.00000
O23 O 0.07632 0.10420 0.63971 1.00000
O24 O 0.92368 0.10420 0.86029 1.00000
