Mo2(H3N)3
Alexandria ALEXAlex-ID: agm006200323 · Space group: P1 (#1)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A2B3C9_1253_spg1
H3N Mo
2024-02-07 12:01:37
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006200323).
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 agm006200323
data_agm006200323
_cell_length_a 6.86640
_cell_length_b 2.89530
_cell_length_c 10.16842
_cell_angle_alpha 86.37178
_cell_angle_beta 71.93339
_cell_angle_gamma 125.36206
_cell_volume 148.84718
_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 0.36134 0.56293 0.92300 1.00000
Mo2 Mo 0.59317 0.49297 0.10164 1.00000
N1 N 0.53493 0.84816 0.24646 1.00000
N2 N 0.97633 0.01074 0.98133 1.00000
N3 N 0.48630 0.29781 0.77351 1.00000
H1 H 0.85373 0.78507 0.38037 1.00000
H2 H 0.89462 0.70990 0.43322 1.00000
H3 H 0.65010 0.08301 0.96220 1.00000
H4 H 0.10979 0.50544 0.58956 1.00000
H5 H 0.58920 0.46696 0.66250 1.00000
H6 H 0.48544 0.75161 0.35585 1.00000
H7 H 0.19174 0.68153 0.62851 1.00000
H8 H 0.98801 0.86895 0.89009 1.00000
H9 H 0.28531 0.93492 0.07175 1.00000
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