Ca(HI2)3
Alexandria ALEXAlex-ID: agm071472235 · Space group: P4_332 (#212)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB3C6_2658_spg212
Ca(HI)2 H6I I
2024-09-10 02:02:17.503597
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm071472235).
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 agm071472235
data_agm071472235
_cell_length_a 12.04960
_cell_length_b 12.04960
_cell_length_c 12.04960
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1749.51687
_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 0.12500 0.12500 0.12500 1.00000
Ca2 Ca 0.37500 0.87500 0.62500 1.00000
Ca3 Ca 0.87500 0.62500 0.37500 1.00000
Ca4 Ca 0.62500 0.37500 0.87500 1.00000
H1 H 0.12500 0.74320 0.50680 1.00000
H2 H 0.37500 0.25680 0.00680 1.00000
H3 H 0.87500 0.24320 0.99320 1.00000
H4 H 0.62500 0.75680 0.49320 1.00000
H5 H 0.50680 0.12500 0.74320 1.00000
H6 H 0.00680 0.37500 0.25680 1.00000
H7 H 0.99320 0.87500 0.24320 1.00000
H8 H 0.49320 0.62500 0.75680 1.00000
H9 H 0.74320 0.50680 0.12500 1.00000
H10 H 0.25680 0.00680 0.37500 1.00000
H11 H 0.24320 0.99320 0.87500 1.00000
H12 H 0.75680 0.49320 0.62500 1.00000
I1 I 0.14529 0.12049 0.38493 1.00000
I2 I 0.35471 0.87951 0.88493 1.00000
I3 I 0.85471 0.62049 0.11507 1.00000
I4 I 0.64529 0.37951 0.61507 1.00000
I5 I 0.38493 0.14529 0.12049 1.00000
I6 I 0.88493 0.35471 0.87951 1.00000
I7 I 0.11507 0.85471 0.62049 1.00000
I8 I 0.61507 0.64529 0.37951 1.00000
I9 I 0.12049 0.38493 0.14529 1.00000
I10 I 0.87951 0.88493 0.35471 1.00000
I11 I 0.62049 0.11507 0.85471 1.00000
I12 I 0.37951 0.61507 0.64529 1.00000
I13 I 0.37049 0.89529 0.36507 1.00000
I14 I 0.12951 0.10471 0.86507 1.00000
I15 I 0.87049 0.60471 0.63493 1.00000
I16 I 0.62951 0.39529 0.13493 1.00000
I17 I 0.39529 0.13493 0.62951 1.00000
I18 I 0.60471 0.63493 0.87049 1.00000
I19 I 0.10471 0.86507 0.12951 1.00000
I20 I 0.89529 0.36507 0.37049 1.00000
I21 I 0.63493 0.87049 0.60471 1.00000
I22 I 0.13493 0.62951 0.39529 1.00000
I23 I 0.36507 0.37049 0.89529 1.00000
I24 I 0.86507 0.12951 0.10471 1.00000
