Ir(SeBr)2
Alexandria ALEXAlex-ID: agm002017934 · 空间群: P1 (#1)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C2_940_spg1
Ir(SeBr3)3 IrSe2 IrBr3
2021-11-13 05:33:43.945691
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm002017934).
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}
}
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# CIF generated by HEAS from Alexandria entry agm002017934
data_agm002017934
_cell_length_a 3.62787
_cell_length_b 6.25678
_cell_length_c 6.96073
_cell_angle_alpha 69.85789
_cell_angle_beta 76.39531
_cell_angle_gamma 89.92180
_cell_volume 143.62475
_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
Ir1 Ir 0.54665 0.33998 0.05480 1.00000
Se1 Se 0.61467 0.05676 0.90614 1.00000
Se2 Se 0.93462 0.17912 0.30363 1.00000
Br1 Br 0.48059 0.68225 0.20181 1.00000
Br2 Br 0.17040 0.56454 0.77895 1.00000
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