Nb3HAu2
Alexandria ALEXAlex-ID: agm006408041 · Space group: Pnma (#62)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3_2153_spg62
Nb3Au2 NbH2 NbAu2
2024-03-01 22:27:24.411494
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006408041).
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 agm006408041
data_agm006408041
_cell_length_a 4.09093
_cell_length_b 5.96400
_cell_length_c 14.99707
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 365.90365
_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 0.25000 0.09202 0.75475 1.00000
Nb2 Nb 0.75000 0.90798 0.24525 1.00000
Nb3 Nb 0.75000 0.40798 0.25475 1.00000
Nb4 Nb 0.25000 0.59202 0.74525 1.00000
Nb5 Nb 0.75000 0.84777 0.85356 1.00000
Nb6 Nb 0.25000 0.15223 0.14644 1.00000
Nb7 Nb 0.25000 0.65223 0.35356 1.00000
Nb8 Nb 0.75000 0.34777 0.64644 1.00000
Nb9 Nb 0.25000 0.11983 0.54602 1.00000
Nb10 Nb 0.75000 0.88017 0.45398 1.00000
Nb11 Nb 0.75000 0.38017 0.04602 1.00000
Nb12 Nb 0.25000 0.61983 0.95398 1.00000
H1 H 0.25000 0.31495 0.66023 1.00000
H2 H 0.75000 0.68505 0.33977 1.00000
H3 H 0.75000 0.18505 0.16023 1.00000
H4 H 0.25000 0.81495 0.83977 1.00000
Au1 Au 0.25000 0.12469 0.94984 1.00000
Au2 Au 0.75000 0.87531 0.05016 1.00000
Au3 Au 0.75000 0.37531 0.44984 1.00000
Au4 Au 0.25000 0.62469 0.55016 1.00000
Au5 Au 0.75000 0.85603 0.65272 1.00000
Au6 Au 0.25000 0.14397 0.34728 1.00000
Au7 Au 0.25000 0.64397 0.15272 1.00000
Au8 Au 0.75000 0.35603 0.84728 1.00000
