Nb2H6Pt
Alexandria ALEXAlex-ID: agm007295495 · Space group: P-1 (#2)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C6_6508_spg2
NbPt2 NbH2 H2
2025-05-27 03:55:55
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007295495).
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 agm007295495
data_agm007295495
_cell_length_a 5.16981
_cell_length_b 5.15162
_cell_length_c 6.18584
_cell_angle_alpha 104.31892
_cell_angle_beta 103.50458
_cell_angle_gamma 108.03938
_cell_volume 142.92538
_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 0.30501 0.30033 0.44050 1.00000
Nb2 Nb 0.72345 0.89163 0.45601 1.00000
Nb3 Nb 0.80670 0.80119 0.92388 1.00000
Nb4 Nb 0.22508 0.39256 0.93941 1.00000
H1 H 0.96813 0.55051 0.04357 1.00000
H2 H 0.89778 0.06001 0.25338 1.00000
H3 H 0.81607 0.10075 0.79105 1.00000
H4 H 0.19435 0.09863 0.09548 1.00000
H5 H 0.50854 0.38959 0.76980 1.00000
H6 H 0.39632 0.80868 0.95508 1.00000
H7 H 0.56201 0.14236 0.33644 1.00000
H8 H 0.63235 0.63279 0.12651 1.00000
H9 H 0.71402 0.59207 0.58884 1.00000
H10 H 0.33573 0.59432 0.28445 1.00000
H11 H 0.02153 0.30326 0.61010 1.00000
H12 H 0.13383 0.88426 0.42498 1.00000
Pt1 Pt 0.26520 0.84654 0.69006 1.00000
Pt2 Pt 0.76493 0.34628 0.18983 1.00000
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