ErCr(H2Ir)4
Alexandria ALEXAlex-ID: agm006908554 · Space group: P1 (#1)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC4D8_248_spg8
CrIr3 ErH6Ir H2
2024-03-26 08:30:50.045276
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006908554).
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 agm006908554
data_agm006908554
_cell_length_a 5.56333
_cell_length_b 5.63017
_cell_length_c 5.65628
_cell_angle_alpha 99.29750
_cell_angle_beta 107.58515
_cell_angle_gamma 121.54826
_cell_volume 132.31896
_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 0.81552 0.26932 0.41879 1.00000
Cr1 Cr 0.96932 0.95349 0.92554 1.00000
H1 H 0.22874 0.84395 0.26439 1.00000
H2 H 0.75106 0.85773 0.53650 1.00000
H3 H 0.74191 0.52303 0.76686 1.00000
H4 H 0.59993 0.51386 0.23624 1.00000
H5 H 0.69757 0.09760 0.75895 1.00000
H6 H 0.27640 0.24879 0.52512 1.00000
H7 H 0.17311 0.37806 0.21230 1.00000
H8 H 0.42113 0.64740 0.70244 1.00000
Ir1 Ir 0.41117 0.92069 0.87566 1.00000
Ir2 Ir 0.43725 0.41747 0.87771 1.00000
Ir3 Ir 0.00267 0.47510 0.99813 1.00000
Ir4 Ir 0.97422 0.85351 0.40138 1.00000
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