Nb2CrH6
Alexandria ALEXAlex-ID: agm003489286 · Space group: Immm (#71)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C6_43_spg12
CrH NbH2 H2
2022-04-21 16:01:47.442969
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003489286).
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 agm003489286
data_agm003489286
_cell_length_a 3.11334
_cell_length_b 4.47026
_cell_length_c 5.44556
_cell_angle_alpha 114.28241
_cell_angle_beta 106.63695
_cell_angle_gamma 89.91126
_cell_volume 65.60277
_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 0.66446 0.66372 0.32777 1.00000
Nb2 Nb 0.33554 0.33628 0.67223 1.00000
Cr1 Cr 0.00000 0.00000 0.00000 1.00000
H1 H 0.16023 0.39294 0.31878 1.00000
H2 H 0.84063 0.07430 0.68095 1.00000
H3 H 0.83977 0.60706 0.68122 1.00000
H4 H 0.49967 0.22375 0.99998 1.00000
H5 H 0.15937 0.92570 0.31905 1.00000
H6 H 0.50033 0.77625 0.00002 1.00000
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