Ca3GeI2
Alexandria ALEXAlex-ID: agm005671785 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3_5_spg15
Ca4GeI4 Ca2Ge
2023-08-07 06:54:04.424400
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005671785).
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 agm005671785
data_agm005671785
_cell_length_a 7.85864
_cell_length_b 7.85865
_cell_length_c 8.07366
_cell_angle_alpha 99.43534
_cell_angle_beta 99.43557
_cell_angle_gamma 119.89309
_cell_volume 408.46149
_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
Ca1 Ca 0.63866 0.97201 0.80012 1.00000
Ca2 Ca 0.02799 0.36133 0.19988 1.00000
Ca3 Ca 0.89036 0.59811 0.79736 1.00000
Ca4 Ca 0.26476 0.22368 0.79735 1.00000
Ca5 Ca 0.40189 0.10965 0.20264 1.00000
Ca6 Ca 0.77632 0.73524 0.20265 1.00000
Ge1 Ge 0.00069 0.99931 1.00000 1.00000
Ge2 Ge 0.66596 0.33404 1.00000 1.00000
I1 I 0.83336 0.16664 0.50000 1.00000
I2 I 0.33333 0.66667 0.00000 1.00000
I3 I 0.17749 0.82251 0.50000 1.00000
I4 I 0.48920 0.51080 0.50000 1.00000
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