Er7C3Cl6O
Alexandria ALEXAlex-ID: agm008959321 · Space group: Pmma (#51)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB3C6D7_0_spg51
Er2CCl2 Er3CO2 ErClO Er
2024-10-03 10:43:04.519151
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm008959321).
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 agm008959321
data_agm008959321
_cell_length_a 3.66569
_cell_length_b 10.48863
_cell_length_c 21.73853
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 835.80533
_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 0.00000 0.56130 0.10714 1.00000
Er2 Er 0.00000 0.56130 0.39286 1.00000
Er3 Er 0.00000 0.43870 0.89286 1.00000
Er4 Er 0.00000 0.43870 0.60714 1.00000
Er5 Er 0.00000 0.73196 0.83661 1.00000
Er6 Er 0.00000 0.73196 0.66339 1.00000
Er7 Er 0.00000 0.26804 0.16339 1.00000
Er8 Er 0.00000 0.26804 0.33661 1.00000
Er9 Er 0.50000 0.52460 0.75000 1.00000
Er10 Er 0.50000 0.47540 0.25000 1.00000
Er11 Er 0.50000 0.65163 0.97296 1.00000
Er12 Er 0.50000 0.65163 0.52704 1.00000
Er13 Er 0.50000 0.34837 0.02704 1.00000
Er14 Er 0.50000 0.34837 0.47296 1.00000
C1 C 0.00000 0.50000 0.50000 1.00000
C2 C 0.00000 0.50000 0.00000 1.00000
C3 C 0.50000 0.59121 0.63655 1.00000
C4 C 0.50000 0.59121 0.86345 1.00000
C5 C 0.50000 0.40879 0.36345 1.00000
C6 C 0.50000 0.40879 0.13655 1.00000
Cl1 Cl 0.50000 0.75184 0.09169 1.00000
Cl2 Cl 0.50000 0.75184 0.40831 1.00000
Cl3 Cl 0.50000 0.24816 0.90831 1.00000
Cl4 Cl 0.50000 0.24816 0.59169 1.00000
Cl5 Cl 0.00000 0.84777 0.94715 1.00000
Cl6 Cl 0.00000 0.84777 0.55285 1.00000
Cl7 Cl 0.00000 0.15223 0.05285 1.00000
Cl8 Cl 0.00000 0.15223 0.44715 1.00000
Cl9 Cl 0.50000 0.87569 0.75000 1.00000
Cl10 Cl 0.50000 0.12431 0.25000 1.00000
Cl11 Cl 0.00000 0.66688 0.25000 1.00000
Cl12 Cl 0.00000 0.33312 0.75000 1.00000
O1 O 0.00000 0.63562 0.75000 1.00000
O2 O 0.00000 0.36438 0.25000 1.00000
