H4IrWSe4N
Alexandria ALEXAlex-ID: agm006332871 · Space group: P1 (#1)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABCD4E4_0_spg1
H8W(Se2N)2 Ir3W IrSe2 WSe2
2024-02-24 12:05:50
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006332871).
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 agm006332871
data_agm006332871
_cell_length_a 5.78160
_cell_length_b 6.56448
_cell_length_c 6.63988
_cell_angle_alpha 80.06321
_cell_angle_beta 115.58545
_cell_angle_gamma 117.47431
_cell_volume 201.54670
_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
H1 H 0.41589 0.97281 0.82767 1.00000
H2 H 0.72225 0.08460 0.06122 1.00000
H3 H 0.44331 0.83717 0.07278 1.00000
H4 H 0.42831 0.09399 0.04053 1.00000
Ir1 Ir 0.74463 0.49403 0.50188 1.00000
W1 W 0.24983 0.50599 0.49865 1.00000
Se1 Se 0.13519 0.82503 0.43392 1.00000
Se2 Se 0.87877 0.18022 0.56935 1.00000
Se3 Se 0.29110 0.42633 0.17859 1.00000
Se4 Se 0.68820 0.58254 0.81460 1.00000
N1 N 0.50273 0.99753 0.00079 1.00000
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