InIBr
Alexandria ALEXAlex-ID: agm080394211 · 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
ABC_14767_spg1
InBr2 InI2
2025-03-16 01:25:18.692552
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm080394211).
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 agm080394211
data_agm080394211
_cell_length_a 11.22305
_cell_length_b 8.70369
_cell_length_c 11.78935
_cell_angle_alpha 115.09973
_cell_angle_beta 100.29387
_cell_angle_gamma 103.52980
_cell_volume 962.07365
_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
In1 In 0.76500 0.59917 0.63968 1.00000
In2 In 0.01606 0.57835 0.41757 1.00000
In3 In 0.63889 0.10263 0.65252 1.00000
In4 In 0.34073 0.75439 0.30390 1.00000
In5 In 0.70390 0.44230 0.06337 1.00000
In6 In 0.38167 0.55603 0.92174 1.00000
I1 I 0.17004 0.38102 0.33356 1.00000
I2 I 0.87534 0.36443 0.81242 1.00000
I3 I 0.31591 0.85585 0.05243 1.00000
I4 I 0.49592 0.02672 0.79903 1.00000
I5 I 0.21665 0.29997 0.68417 1.00000
I6 I 0.02435 0.79810 0.30287 1.00000
Br1 Br 0.61924 0.66099 0.92484 1.00000
Br2 Br 0.41218 0.43684 0.09186 1.00000
Br3 Br 0.77932 0.36984 0.34544 1.00000
Br4 Br 0.06825 0.75888 0.66713 1.00000
Br5 Br 0.52272 0.20799 0.50550 1.00000
Br6 Br 0.65383 0.80653 0.48197 1.00000
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