Ca(FeH3)2
Alexandria ALEXAlex-ID: agm071436619 · Space group: P4_332 (#212)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C6_5860_spg212
FeH Ca2FeH6 H2
2024-09-10 01:43:58.144090
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm071436619).
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 agm071436619
data_agm071436619
_cell_length_a 6.55699
_cell_length_b 6.55699
_cell_length_c 6.55699
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 281.91177
_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 0.62500 0.62500 0.62500 1.00000
Ca2 Ca 0.87500 0.37500 0.12500 1.00000
Ca3 Ca 0.37500 0.12500 0.87500 1.00000
Ca4 Ca 0.12500 0.87500 0.37500 1.00000
Fe1 Fe 0.31489 0.31489 0.31489 1.00000
Fe2 Fe 0.18511 0.68511 0.81489 1.00000
Fe3 Fe 0.68511 0.81489 0.18511 1.00000
Fe4 Fe 0.81489 0.18511 0.68511 1.00000
Fe5 Fe 0.56489 0.06489 0.43511 1.00000
Fe6 Fe 0.93511 0.93511 0.93511 1.00000
Fe7 Fe 0.06489 0.43511 0.56489 1.00000
Fe8 Fe 0.43511 0.56489 0.06489 1.00000
H1 H 0.40405 0.76746 0.89784 1.00000
H2 H 0.09595 0.23254 0.39784 1.00000
H3 H 0.59595 0.26746 0.60216 1.00000
H4 H 0.90405 0.73254 0.10216 1.00000
H5 H 0.89784 0.40405 0.76746 1.00000
H6 H 0.39784 0.09595 0.23254 1.00000
H7 H 0.60216 0.59595 0.26746 1.00000
H8 H 0.10216 0.90405 0.73254 1.00000
H9 H 0.76746 0.89784 0.40405 1.00000
H10 H 0.23254 0.39784 0.09595 1.00000
H11 H 0.26746 0.60216 0.59595 1.00000
H12 H 0.73254 0.10216 0.90405 1.00000
H13 H 0.01746 0.15405 0.85216 1.00000
H14 H 0.48254 0.84595 0.35216 1.00000
H15 H 0.51746 0.34595 0.14784 1.00000
H16 H 0.98254 0.65405 0.64784 1.00000
H17 H 0.65405 0.64784 0.98254 1.00000
H18 H 0.34595 0.14784 0.51746 1.00000
H19 H 0.84595 0.35216 0.48254 1.00000
H20 H 0.15405 0.85216 0.01746 1.00000
H21 H 0.14784 0.51746 0.34595 1.00000
H22 H 0.64784 0.98254 0.65405 1.00000
H23 H 0.85216 0.01746 0.15405 1.00000
H24 H 0.35216 0.48254 0.84595 1.00000
