Hf2(PH3)3
Alexandria ALEXAlex-ID: agm006201501 · Space group: P1 (#1)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A2B3C9_1137_spg1
PH4 HfPH H2
2024-02-02 07:22:25
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006201501).
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 agm006201501
data_agm006201501
_cell_length_a 5.20014
_cell_length_b 7.26103
_cell_length_c 7.03632
_cell_angle_alpha 138.04588
_cell_angle_beta 92.73335
_cell_angle_gamma 95.16463
_cell_volume 174.25401
_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
Hf1 Hf 0.13885 0.69066 0.68748 1.00000
Hf2 Hf 0.51582 0.32751 0.30456 1.00000
P1 P 0.32993 0.66487 0.32271 1.00000
P2 P 0.97619 0.16813 0.10290 1.00000
P3 P 0.80378 0.37804 0.66325 1.00000
H1 H 0.48073 0.93013 0.48184 1.00000
H2 H 0.31360 0.40151 0.58189 1.00000
H3 H 0.39111 0.92270 0.05687 1.00000
H4 H 0.80753 0.63431 0.48107 1.00000
H5 H 0.51104 0.71473 0.67731 1.00000
H6 H 0.94672 0.93639 0.06483 1.00000
H7 H 0.89717 0.14446 0.56204 1.00000
H8 H 0.17490 0.59683 0.09908 1.00000
H9 H 0.71263 0.48972 0.91417 1.00000
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