BaGaH6Pt
Alexandria ALEXAlex-ID: agm097602791 · Space group: Imm2 (#44)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABCD6_934_spg44
Ba(GaH)2 Ga5Pt BaH6Pt Ba(GaH4)2
2025-04-29 17:27:36
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm097602791).
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 agm097602791
data_agm097602791
_cell_length_a 5.33683
_cell_length_b 5.33683
_cell_length_c 5.31659
_cell_angle_alpha 60.15581
_cell_angle_beta 119.84419
_cell_angle_gamma 103.82269
_cell_volume 113.91782
_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
Ba1 Ba 0.86996 0.13004 0.96184 1.00000
Ga1 Ga 0.36966 0.63034 0.71027 1.00000
H1 H 0.37083 0.99269 0.03123 1.00000
H2 H 0.00731 0.62917 0.03123 1.00000
H3 H 0.36971 0.26673 0.39279 1.00000
H4 H 0.73327 0.63029 0.39279 1.00000
H5 H 0.92964 0.07036 0.52120 1.00000
H6 H 0.81171 0.18829 0.40305 1.00000
Pt1 Pt 0.37025 0.62975 0.21067 1.00000
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