BaGeI4
Alexandria ALEXAlex-ID: agm005778780 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC4_973_spg12
GeI2 BaI2
2023-07-28 10:55:55.785696
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005778780).
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 agm005778780
data_agm005778780
_cell_length_a 4.67650
_cell_length_b 8.35856
_cell_length_c 15.31989
_cell_angle_alpha 88.31262
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 598.57614
_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 0.50000 1.00000
Ba2 Ba 0.50000 0.50000 0.00000 1.00000
Ge1 Ge 0.50000 0.50000 0.50000 1.00000
Ge2 Ge 0.00000 0.00000 0.00000 1.00000
I1 I 0.49998 0.21420 0.38094 1.00000
I2 I 0.99998 0.28580 0.11906 1.00000
I3 I 0.50002 0.78580 0.61906 1.00000
I4 I 0.00002 0.71420 0.88094 1.00000
I5 I 0.99972 0.64308 0.38935 1.00000
I6 I 0.49972 0.85692 0.11065 1.00000
I7 I 0.00028 0.35692 0.61065 1.00000
I8 I 0.50028 0.14308 0.88935 1.00000
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