Be2NbAu
Alexandria ALEXAlex-ID: agm005753704 · Space group: Pnma (#62)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2_9020_spg62
Be17Nb2 Be3Au5 BeNbAu
2023-07-14 17:41:18.563086
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005753704).
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 agm005753704
data_agm005753704
_cell_length_a 3.31074
_cell_length_b 11.02632
_cell_length_c 11.87457
_cell_angle_alpha 89.99997
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 433.48489
_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
Be1 Be 0.75000 0.96130 0.97251 1.00000
Be2 Be 0.25000 0.46130 0.52749 1.00000
Be3 Be 0.25000 0.03870 0.02749 1.00000
Be4 Be 0.75000 0.53870 0.47251 1.00000
Be5 Be 0.75000 0.81147 0.87436 1.00000
Be6 Be 0.25000 0.31147 0.62564 1.00000
Be7 Be 0.25000 0.18853 0.12564 1.00000
Be8 Be 0.75000 0.68853 0.37436 1.00000
Be9 Be 0.75000 0.82539 0.68573 1.00000
Be10 Be 0.25000 0.32539 0.81427 1.00000
Be11 Be 0.25000 0.17461 0.31427 1.00000
Be12 Be 0.75000 0.67461 0.18573 1.00000
Be13 Be 0.75000 0.01333 0.63883 1.00000
Be14 Be 0.25000 0.51333 0.86117 1.00000
Be15 Be 0.25000 0.98667 0.36117 1.00000
Be16 Be 0.75000 0.48667 0.13883 1.00000
Nb1 Nb 0.75000 0.48596 0.68525 1.00000
Nb2 Nb 0.25000 0.98596 0.81475 1.00000
Nb3 Nb 0.25000 0.51404 0.31475 1.00000
Nb4 Nb 0.75000 0.01404 0.18525 1.00000
Nb5 Nb 0.75000 0.18785 0.95753 1.00000
Nb6 Nb 0.25000 0.68784 0.54247 1.00000
Nb7 Nb 0.25000 0.81215 0.04247 1.00000
Nb8 Nb 0.75000 0.31216 0.45753 1.00000
Au1 Au 0.75000 0.61050 0.98174 1.00000
Au2 Au 0.25000 0.11050 0.51826 1.00000
Au3 Au 0.25000 0.38950 0.01826 1.00000
Au4 Au 0.75000 0.88950 0.48174 1.00000
Au5 Au 0.75000 0.29536 0.22402 1.00000
Au6 Au 0.25000 0.79536 0.27598 1.00000
Au7 Au 0.25000 0.70464 0.77598 1.00000
Au8 Au 0.75000 0.20464 0.72402 1.00000
