Mo2(PH3)3
Alexandria ALEXAlex-ID: agm006200201 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A2B3C9_487_spg12
PH4 MoP H2
2024-02-02 06:37:56
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006200201).
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 agm006200201
data_agm006200201
_cell_length_a 5.32594
_cell_length_b 4.20003
_cell_length_c 6.31077
_cell_angle_alpha 90.05827
_cell_angle_beta 76.08513
_cell_angle_gamma 113.15354
_cell_volume 125.29315
_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 0.38110 0.69190 0.79387 1.00000
Mo2 Mo 0.61890 0.30810 0.20613 1.00000
P1 P 0.43024 0.71495 0.39990 1.00000
P2 P 0.00000 0.00000 0.00000 1.00000
P3 P 0.56976 0.28505 0.60010 1.00000
H1 H 0.88180 0.70106 0.25752 1.00000
H2 H 0.88506 0.18441 0.25772 1.00000
H3 H 0.50000 0.00000 0.00000 1.00000
H4 H 0.11494 0.81559 0.74228 1.00000
H5 H 0.74606 0.87838 0.66739 1.00000
H6 H 0.25394 0.12162 0.33261 1.00000
H7 H 0.11820 0.29894 0.74248 1.00000
H8 H 0.00000 0.50000 0.00000 1.00000
H9 H 0.50000 0.50000 0.00000 1.00000
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