BaPm(H3Pt)2
Alexandria ALEXAlex-ID: agm004945992 · Space group: C2/c (#15)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D6_559_spg15
BaH4Pt PmPt2 PmH3 BaH6Pt
2022-07-23 11:57:09.304373
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004945992).
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 agm004945992
data_agm004945992
_cell_length_a 6.39165
_cell_length_b 6.39165
_cell_length_c 7.52986
_cell_angle_alpha 107.13586
_cell_angle_beta 107.13586
_cell_angle_gamma 88.02185
_cell_volume 280.45310
_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 0.09631 0.90369 0.25000 1.00000
Ba2 Ba 0.90369 0.09631 0.75000 1.00000
Pm1 Pm 0.56678 0.43322 0.25000 1.00000
Pm2 Pm 0.43322 0.56678 0.75000 1.00000
H1 H 0.89234 0.27505 0.22213 1.00000
H2 H 0.72495 0.10766 0.27787 1.00000
H3 H 0.10766 0.72495 0.77787 1.00000
H4 H 0.27505 0.89234 0.72213 1.00000
H5 H 0.16022 0.39254 0.13345 1.00000
H6 H 0.60746 0.83978 0.36655 1.00000
H7 H 0.83978 0.60746 0.86655 1.00000
H8 H 0.39254 0.16022 0.63345 1.00000
H9 H 0.32337 0.63018 0.44807 1.00000
H10 H 0.36982 0.67663 0.05193 1.00000
H11 H 0.67663 0.36982 0.55193 1.00000
H12 H 0.63018 0.32337 0.94807 1.00000
Pt1 Pt 0.45331 0.09769 0.84327 1.00000
Pt2 Pt 0.90231 0.54669 0.65673 1.00000
Pt3 Pt 0.54669 0.90231 0.15673 1.00000
Pt4 Pt 0.09769 0.45331 0.34327 1.00000
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