ErHI3
Alexandria ALEXAlex-ID: agm005754784 · Space group: P2/c (#13)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC3_6023_spg13
ErH2I3 ErI3
2023-07-07 18:13:14.047709
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005754784).
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 agm005754784
data_agm005754784
_cell_length_a 7.96742
_cell_length_b 8.28885
_cell_length_c 13.94578
_cell_angle_alpha 74.16180
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 886.02619
_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
Er1 Er 0.74974 0.08538 0.91449 1.00000
Er2 Er 0.25026 0.58538 0.41449 1.00000
Er3 Er 0.74974 0.41462 0.58551 1.00000
Er4 Er 0.25026 0.91462 0.08551 1.00000
H1 H 0.23066 0.22016 0.73395 1.00000
H2 H 0.23066 0.27984 0.76605 1.00000
H3 H 0.76934 0.72016 0.23395 1.00000
H4 H 0.76934 0.77984 0.26605 1.00000
I1 I 0.95404 0.72471 0.51104 1.00000
I2 I 0.04596 0.22471 0.01104 1.00000
I3 I 0.25083 0.54723 0.20367 1.00000
I4 I 0.45353 0.84077 0.92322 1.00000
I5 I 0.74917 0.04723 0.70367 1.00000
I6 I 0.04596 0.27529 0.48896 1.00000
I7 I 0.45353 0.65923 0.57678 1.00000
I8 I 0.25083 0.95277 0.29633 1.00000
I9 I 0.54647 0.15923 0.07678 1.00000
I10 I 0.74917 0.45277 0.79633 1.00000
I11 I 0.95404 0.77529 0.98896 1.00000
I12 I 0.54647 0.34077 0.42322 1.00000
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