Nb2HgB
Alexandria ALEXAlex-ID: agm002117118 · Space group: P1 (#1)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2_3107_spg2
Nb3B2 Nb Hg
2021-09-28 01:35:22
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm002117118).
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 agm002117118
data_agm002117118
_cell_length_a 4.70025
_cell_length_b 4.88977
_cell_length_c 5.98376
_cell_angle_alpha 106.62195
_cell_angle_beta 90.13098
_cell_angle_gamma 100.92752
_cell_volume 129.15593
_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 0.53329 0.48882 0.10828 1.00000
Nb2 Nb 0.02036 0.34030 0.78450 1.00000
Nb3 Nb 0.58540 0.80686 0.73327 1.00000
Nb4 Nb 0.69506 0.12932 0.35367 1.00000
B1 B 0.50571 0.29078 0.70359 1.00000
B2 B 0.29882 0.33099 0.46895 1.00000
Hg1 Hg 0.12578 0.93703 0.04211 1.00000
Hg2 Hg 0.06794 0.71981 0.43854 1.00000
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