PrCrH5
Alexandria ALEXAlex-ID: agm005780098 · Space group: Immm (#71)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC5_405_spg71
CrH PrH3 H2
2023-07-10 00:48:15.729652
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005780098).
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 agm005780098
data_agm005780098
_cell_length_a 4.64020
_cell_length_b 4.64020
_cell_length_c 7.66692
_cell_angle_alpha 65.67972
_cell_angle_beta 65.67972
_cell_angle_gamma 65.29273
_cell_volume 130.80513
_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
Pr1 Pr 0.49997 0.50003 0.75000 1.00000
Pr2 Pr 0.50003 0.49997 0.25000 1.00000
Cr1 Cr 0.00000 0.00000 0.00000 1.00000
Cr2 Cr 0.00000 0.00000 0.50000 1.00000
H1 H 0.42496 0.90351 0.91784 1.00000
H2 H 0.57493 0.09758 0.58174 1.00000
H3 H 0.90351 0.42496 0.41784 1.00000
H4 H 0.99995 0.00005 0.75000 1.00000
H5 H 0.90242 0.42507 0.91826 1.00000
H6 H 0.09758 0.57493 0.08174 1.00000
H7 H 0.00005 0.99995 0.25000 1.00000
H8 H 0.09649 0.57504 0.58216 1.00000
H9 H 0.42507 0.90242 0.41826 1.00000
H10 H 0.57504 0.09649 0.08216 1.00000
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