Cs4H12Br
Alexandria ALEXAlex-ID: agm006019949 · Space group: Im-3 (#204)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB4C12_67_spg204
CsH2Br CsH3 CsH10
2023-07-11 09:57:46.638774
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006019949).
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 agm006019949
data_agm006019949
_cell_length_a 8.55594
_cell_length_b 8.55594
_cell_length_c 8.55594
_cell_angle_alpha 109.47102
_cell_angle_beta 109.47110
_cell_angle_gamma 109.47153
_cell_volume 482.14965
_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
Cs1 Cs 0.00000 0.50000 0.00000 1.00000
Cs2 Cs 0.00000 0.00000 0.50000 1.00000
Cs3 Cs 0.50000 0.00000 0.00000 1.00000
Cs4 Cs 0.50000 0.50000 0.50000 1.00000
H1 H 0.66395 0.12464 0.53931 1.00000
H2 H 0.87536 0.46069 0.33605 1.00000
H3 H 0.46069 0.58533 0.12464 1.00000
H4 H 0.12464 0.46069 0.58533 1.00000
H5 H 0.53931 0.41467 0.87536 1.00000
H6 H 0.12464 0.53931 0.66395 1.00000
H7 H 0.53931 0.66395 0.12464 1.00000
H8 H 0.46069 0.33605 0.87536 1.00000
H9 H 0.87536 0.53931 0.41467 1.00000
H10 H 0.58533 0.12464 0.46069 1.00000
H11 H 0.41467 0.87536 0.53931 1.00000
H12 H 0.33605 0.87536 0.46069 1.00000
Br1 Br 0.00000 0.00000 0.00000 1.00000
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