HgBTe2
Alexandria ALEXAlex-ID: agm002795366 · Space group: I-42d (#122)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2_33_spg122
Te B HgTe
2015-03-26 13:52:22
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm002795366).
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 agm002795366
data_agm002795366
_cell_length_a 6.89068
_cell_length_b 6.89068
_cell_length_c 6.58405
_cell_angle_alpha 58.44708
_cell_angle_beta 58.44708
_cell_angle_gamma 90.00000
_cell_volume 210.25712
_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
B1 B 0.50000 0.50000 0.00000 1.00000
B2 B 0.25000 0.75000 0.50000 1.00000
Te1 Te 0.53059 0.12500 0.25000 1.00000
Te2 Te 0.21941 0.62500 0.25000 1.00000
Te3 Te 0.37500 0.46941 0.75000 1.00000
Te4 Te 0.87500 0.78059 0.75000 1.00000
Hg1 Hg 0.00000 0.00000 0.00000 1.00000
Hg2 Hg 0.75000 0.25000 0.50000 1.00000
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