PuTi(GaH4)2
Alexandria ALEXAlex-ID: agm007227873 · Space group: P-3 (#147)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D8_0_spg164
PuH3 TiH2 Ga GaH6
2024-01-28 18:01:27.862804
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007227873).
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 agm007227873
data_agm007227873
_cell_length_a 4.27230
_cell_length_b 4.27371
_cell_length_c 6.61392
_cell_angle_alpha 90.00494
_cell_angle_beta 90.01072
_cell_angle_gamma 60.13369
_cell_volume 104.72241
_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
Pu1 Pu 0.00000 0.00000 0.50000 1.00000
Ti1 Ti 0.00000 0.00000 0.00000 1.00000
Ga1 Ga 0.66605 0.66630 0.17480 1.00000
Ga2 Ga 0.33395 0.33370 0.82520 1.00000
H1 H 0.32256 0.79910 0.77940 1.00000
H2 H 0.12204 0.67716 0.22065 1.00000
H3 H 0.79858 0.87813 0.77909 1.00000
H4 H 0.67744 0.20090 0.22060 1.00000
H5 H 0.87796 0.32284 0.77935 1.00000
H6 H 0.20142 0.12187 0.22091 1.00000
H7 H 0.33319 0.33352 0.55330 1.00000
H8 H 0.66681 0.66648 0.44670 1.00000
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