Er2H7C
Alexandria ALEXAlex-ID: agm006201570 · Space group: P1 (#1)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C7_892_spg1
ErH3 H4C C
2023-11-01 02:20:57
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006201570).
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
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# CIF generated by HEAS from Alexandria entry agm006201570
data_agm006201570
_cell_length_a 3.66425
_cell_length_b 6.65567
_cell_length_c 6.08624
_cell_angle_alpha 116.02545
_cell_angle_beta 71.34928
_cell_angle_gamma 123.20140
_cell_volume 110.98004
_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
H1 H 0.29372 0.59484 0.80784 1.00000
H2 H 0.67081 0.98599 0.01301 1.00000
H3 H 0.48500 0.38282 0.71099 1.00000
H4 H 0.03726 0.98666 0.26156 1.00000
H5 H 0.28853 0.91890 0.63863 1.00000
H6 H 0.60308 0.55589 0.27324 1.00000
H7 H 0.95561 0.26951 0.68686 1.00000
C1 C 0.20054 0.41170 0.82411 1.00000
Er1 Er 0.37245 0.18140 0.99760 1.00000
Er2 Er 0.32538 0.76968 0.25434 1.00000
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