Mg2NiP2(H2O5)2
Alexandria ALEXAlex-ID: agm006301693 · Space group: P1 (#1)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C2D4E10_115_spg1
NiPH3O5 Mg3(PO4)2 MgNiPHO5 H2O
2024-05-04 06:22:55.289334
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006301693).
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
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# CIF generated by HEAS from Alexandria entry agm006301693
data_agm006301693
_cell_length_a 5.15342
_cell_length_b 6.01007
_cell_length_c 8.61862
_cell_angle_alpha 106.40131
_cell_angle_beta 80.18784
_cell_angle_gamma 118.00378
_cell_volume 225.86894
_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
Mg1 Mg 0.11226 0.39231 0.26158 1.00000
Mg2 Mg 0.20277 0.58461 0.94375 1.00000
Ni1 Ni 0.49004 0.16477 0.02597 1.00000
P1 P 0.43104 0.07207 0.39131 1.00000
P2 P 0.26653 0.14764 0.64705 1.00000
H1 H 0.04426 0.90989 0.67588 1.00000
H2 H 0.73152 0.24659 0.67742 1.00000
H3 H 0.57473 0.60231 0.07092 1.00000
H4 H 0.83233 0.58498 0.18482 1.00000
O1 O 0.63467 0.89409 0.94064 1.00000
O2 O 0.53933 0.18747 0.73885 1.00000
O3 O 0.38271 0.44776 0.05919 1.00000
O4 O 0.31279 0.78025 0.36355 1.00000
O5 O 0.76362 0.22787 0.40724 1.00000
O6 O 0.09184 0.87464 0.93878 1.00000
O7 O 0.16552 0.35891 0.71677 1.00000
O8 O 0.30807 0.16032 0.28143 1.00000
O9 O 0.87918 0.44911 0.11476 1.00000
O10 O 0.84928 0.90727 0.04224 1.00000
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