Ti4P5H
Alexandria ALEXAlex-ID: agm003655434 · Space group: Cmmm (#65)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB4C5_186_spg65
TiPH TiP2 TiP
2022-04-06 15:19:07.361674
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003655434).
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 agm003655434
data_agm003655434
_cell_length_a 3.29789
_cell_length_b 7.25636
_cell_length_c 6.56591
_cell_angle_alpha 90.30800
_cell_angle_beta 104.54484
_cell_angle_gamma 90.00000
_cell_volume 152.08886
_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
Ti1 Ti 0.34935 0.99902 0.69870 1.00000
Ti2 Ti 0.99950 0.74233 0.99901 1.00000
Ti3 Ti 0.65065 0.00098 0.30130 1.00000
Ti4 Ti 0.00050 0.25767 0.00099 1.00000
P1 P 0.80935 0.74274 0.61869 1.00000
P2 P 0.81058 0.25438 0.62115 1.00000
P3 P 0.18942 0.74562 0.37885 1.00000
P4 P 0.50000 0.50000 0.00000 1.00000
P5 P 0.19065 0.25726 0.38131 1.00000
H1 H 0.50000 0.00000 0.00000 1.00000
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