Ba6Zn2H
Alexandria ALEXAlex-ID: agm006478321 · Space group: P2_1/c (#14)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C6_1738_spg14
Ba2Zn Ba BaH2
2024-03-02 15:49:31.292812
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006478321).
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 agm006478321
data_agm006478321
_cell_length_a 8.49958
_cell_length_b 7.78161
_cell_length_c 13.85044
_cell_angle_alpha 56.04615
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 759.87225
_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 0.02759 0.88756 0.24348 1.00000
Ba2 Ba 0.31340 0.23520 0.93549 1.00000
Ba3 Ba 0.32163 0.61776 0.56342 1.00000
Ba4 Ba 0.82163 0.38224 0.93658 1.00000
Ba5 Ba 0.81340 0.76480 0.56451 1.00000
Ba6 Ba 0.52759 0.11244 0.25652 1.00000
Ba7 Ba 0.97241 0.11244 0.75652 1.00000
Ba8 Ba 0.68660 0.76480 0.06451 1.00000
Ba9 Ba 0.67837 0.38224 0.43658 1.00000
Ba10 Ba 0.17837 0.61776 0.06342 1.00000
Ba11 Ba 0.18660 0.23520 0.43550 1.00000
Ba12 Ba 0.47241 0.88756 0.74348 1.00000
Zn1 Zn 0.60874 0.29894 0.75068 1.00000
Zn2 Zn 0.10874 0.70106 0.74932 1.00000
Zn3 Zn 0.89126 0.29894 0.25068 1.00000
Zn4 Zn 0.39126 0.70106 0.24932 1.00000
H1 H 0.50000 0.00000 0.50000 1.00000
H2 H 0.00000 0.00000 0.00000 1.00000
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