CaEr(NiH4)2
Alexandria ALEXAlex-ID: agm004894572 · Space group: P-1 (#2)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D8_789_spg2
ErH3 CaH10 Er(NiH3)2 Ca4(NiH4)3
2023-01-08 21:16:18.422165
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004894572).
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 agm004894572
data_agm004894572
_cell_length_a 4.31170
_cell_length_b 4.36226
_cell_length_c 6.90477
_cell_angle_alpha 66.78031
_cell_angle_beta 73.07995
_cell_angle_gamma 71.71043
_cell_volume 111.21867
_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 0.00000 0.00000 0.00000 1.00000
Er1 Er 0.50000 0.50000 0.50000 1.00000
Ni1 Ni 0.15014 0.18179 0.32077 1.00000
Ni2 Ni 0.84986 0.81821 0.67923 1.00000
H1 H 0.05327 0.13111 0.58116 1.00000
H2 H 0.35877 0.45029 0.22594 1.00000
H3 H 0.94673 0.86889 0.41884 1.00000
H4 H 0.86678 0.46112 0.20192 1.00000
H5 H 0.13322 0.53888 0.79808 1.00000
H6 H 0.44282 0.95564 0.19991 1.00000
H7 H 0.55718 0.04436 0.80009 1.00000
H8 H 0.64123 0.54971 0.77406 1.00000
Get direct link