NbCr(H4Pd)2
Alexandria ALEXAlex-ID: agm007165772 · Space group: P-1 (#2)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D8_239_spg1
CrH H4Pd NbH2 HPd
2025-04-29 18:26:18
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007165772).
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 agm007165772
data_agm007165772
_cell_length_a 6.39399
_cell_length_b 5.57201
_cell_length_c 3.28363
_cell_angle_alpha 74.17032
_cell_angle_beta 73.63619
_cell_angle_gamma 50.76788
_cell_volume 86.23928
_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
Nb1 Nb 0.50000 0.50000 0.50000 1.00000
Cr1 Cr 0.00000 0.00000 0.00000 1.00000
H1 H 0.69769 0.08248 0.31581 1.00000
H2 H 0.34852 0.25342 0.70371 1.00000
H3 H 0.30231 0.91752 0.68419 1.00000
H4 H 0.08327 0.77576 0.58199 1.00000
H5 H 0.91673 0.22424 0.41801 1.00000
H6 H 0.70662 0.43629 0.92132 1.00000
H7 H 0.29338 0.56371 0.07868 1.00000
H8 H 0.65148 0.74658 0.29629 1.00000
Pd1 Pd 0.76880 0.76227 0.74136 1.00000
Pd2 Pd 0.23120 0.23773 0.25864 1.00000
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