BaHf(H4Pt)2
Alexandria ALEXAlex-ID: agm007402676 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D8_944_spg12
HfHPt Hf4H15 BaH6Pt HfPt3
2024-02-09 04:17:52
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007402676).
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 agm007402676
data_agm007402676
_cell_length_a 5.06152
_cell_length_b 4.55928
_cell_length_c 6.91549
_cell_angle_alpha 70.70753
_cell_angle_beta 67.28245
_cell_angle_gamma 63.43268
_cell_volume 129.23672
_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 0.00000 0.00000 0.00000 1.00000
Hf1 Hf 0.50000 0.50000 0.50000 1.00000
H1 H 0.70263 0.93199 0.41974 1.00000
H2 H 0.10141 0.56202 0.77841 1.00000
H3 H 0.29737 0.06801 0.58026 1.00000
H4 H 0.58684 0.55131 0.76002 1.00000
H5 H 0.41316 0.44869 0.23998 1.00000
H6 H 0.58808 0.09956 0.75865 1.00000
H7 H 0.41192 0.90044 0.24135 1.00000
H8 H 0.89859 0.43798 0.22159 1.00000
Pt1 Pt 0.84893 0.76455 0.61997 1.00000
Pt2 Pt 0.15107 0.23545 0.38003 1.00000
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