HfTaSe
Alexandria ALEXAlex-ID: agm002018797 · Space group: P1 (#1)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC_1392_spg8
Ta HfSe
2021-11-13 06:10:31.187980
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm002018797).
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 agm002018797
data_agm002018797
_cell_length_a 3.26074
_cell_length_b 5.76606
_cell_length_c 6.41106
_cell_angle_alpha 76.40870
_cell_angle_beta 82.58304
_cell_angle_gamma 87.86395
_cell_volume 116.17950
_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 0.24396 0.39510 0.18420 1.00000
Hf2 Hf 0.62324 0.74142 0.80391 1.00000
Ta1 Ta 0.09797 0.23076 0.80556 1.00000
Ta2 Ta 0.77193 0.90068 0.18279 1.00000
Se1 Se 0.67408 0.48228 0.50111 1.00000
Se2 Se 0.18747 0.98538 0.48831 1.00000
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