MgTl2InBr5
Alexandria ALEXAlex-ID: agm005151602 · 空间群: Cmc2_1 (#36)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D5_304_spg36
TlBr MgBr2 InBr
2023-01-16 06:07:33.833238
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005151602).
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 agm005151602
data_agm005151602
_cell_length_a 4.12947
_cell_length_b 10.09763
_cell_length_c 15.89865
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 101.79889
_cell_volume 648.93240
_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
Mg1 Mg 0.74312 0.48624 0.53717 1.00000
Mg2 Mg 0.25688 0.51376 0.03717 1.00000
Tl1 Tl 0.87715 0.75431 0.80484 1.00000
Tl2 Tl 0.05467 0.10934 0.62423 1.00000
Tl3 Tl 0.12285 0.24569 0.30484 1.00000
Tl4 Tl 0.94533 0.89066 0.12423 1.00000
In1 In 0.57365 0.14730 0.95892 1.00000
In2 In 0.42635 0.85270 0.45892 1.00000
Br1 Br 0.38106 0.76212 0.97364 1.00000
Br2 Br 0.72314 0.44628 0.92391 1.00000
Br3 Br 0.50281 0.00562 0.76648 1.00000
Br4 Br 0.21610 0.43220 0.64510 1.00000
Br5 Br 0.87230 0.74461 0.58969 1.00000
Br6 Br 0.61894 0.23788 0.47364 1.00000
Br7 Br 0.27686 0.55372 0.42391 1.00000
Br8 Br 0.49719 0.99438 0.26648 1.00000
Br9 Br 0.78390 0.56780 0.14510 1.00000
Br10 Br 0.12770 0.25539 0.08969 1.00000
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