Hf2Be(NbB2)2
Alexandria ALEXAlex-ID: agm004567930 · Space group: I4/mmm (#139)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C2D4_166_spg139
BeNb2B HfB2 Hf
2022-06-19 10:20:42.779244
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004567930).
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 agm004567930
data_agm004567930
_cell_length_a 5.31916
_cell_length_b 5.31916
_cell_length_c 5.31916
_cell_angle_alpha 96.16064
_cell_angle_beta 116.50922
_cell_angle_gamma 116.50922
_cell_volume 111.33576
_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
Hf1 Hf 0.50000 0.75000 0.25000 1.00000
Hf2 Hf 0.50000 0.25000 0.75000 1.00000
Be1 Be 0.00000 0.00000 0.00000 1.00000
Nb1 Nb 0.00000 0.68534 0.68534 1.00000
Nb2 Nb 1.00000 0.31466 0.31466 1.00000
B1 B 0.00000 0.76621 0.23379 1.00000
B2 B 0.53242 0.76621 0.76621 1.00000
B3 B 0.00000 0.23379 0.76621 1.00000
B4 B 0.46758 0.23379 0.23379 1.00000
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