MgNb2(CuH4)3
Alexandria ALEXAlex-ID: agm006557002 · Space group: R-3m (#166)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3D12_142_spg5
MgH6 NbH2 Cu CuH4
2024-01-28 19:09:57.290404
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006557002).
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 agm006557002
data_agm006557002
_cell_length_a 5.83437
_cell_length_b 5.83437
_cell_length_c 5.83437
_cell_angle_alpha 57.80238
_cell_angle_beta 57.80238
_cell_angle_gamma 57.80238
_cell_volume 133.34576
_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
Mg1 Mg 0.00000 0.00000 0.00000 1.00000
Nb1 Nb 0.39301 0.39301 0.39301 1.00000
Nb2 Nb 0.60699 0.60699 0.60699 1.00000
Cu1 Cu 0.50000 0.00000 0.00000 1.00000
Cu2 Cu 0.00000 0.50000 0.00000 1.00000
Cu3 Cu 0.00000 0.00000 0.50000 1.00000
H1 H 0.74326 0.74326 0.18849 1.00000
H2 H 0.17717 0.17717 0.53761 1.00000
H3 H 0.53761 0.17717 0.17717 1.00000
H4 H 0.18849 0.74326 0.74326 1.00000
H5 H 0.17717 0.53761 0.17717 1.00000
H6 H 0.74326 0.18849 0.74326 1.00000
H7 H 0.25674 0.25674 0.81151 1.00000
H8 H 0.82283 0.82283 0.46239 1.00000
H9 H 0.46239 0.82283 0.82283 1.00000
H10 H 0.81151 0.25674 0.25674 1.00000
H11 H 0.82283 0.46239 0.82283 1.00000
H12 H 0.25674 0.81151 0.25674 1.00000
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