RbSrHf6AlBr18
Alexandria ALEXAlex-ID: agm011069002 · 空间群: P-31c (#163)
基础信息
化学式
RbSrHf6AlBr18
Alex-ID
agm011069002
元素数
5
位点数
54
空间群
P-31c (#163)
晶系
trigonal
体积
1,800.40
ų
晶胞参数 a
10.3521
Å
晶胞参数 b
10.3521
Å
晶胞参数 c
19.3992
Å
α 角
90.00
°
β 角
90.00
°
γ 角
120.00
°
组成
元素组成（原子分数）
组成信息
化学式
RbSrHf6AlBr18
Rb
2.00 · 3.7%
Sr
2.00 · 3.7%
Hf
12.00 · 22.2%
Al
2.00 · 3.7%
Br
36.00 · 66.7%
能量与稳定性
凸包上方能量
0.0471
eV/atom
形成能
-1.3420
eV/atom
校正后总能量
-264.9383
eV
原始总能量
-264.9383
eV
电子结构
间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
23.0959
总磁矩
4.2877
μB
其他信息
原型 ID
ABCD6E18_1_spg163
分解产物
RbHf2Br9 SrHfBr6 Hf6Al7 HfBr HfBr4
计算时间
2024-06-24 11:55:01.393313
引用参考
Alexandria 官方页面
https://alexandria.icams.rub.de/
参考引用
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm011069002).
文献引用
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
BibTeX
@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}
}晶体结构 3D 渲染
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样式: Ball & Stick
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原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm011069002
data_agm011069002
_cell_length_a 10.35207
_cell_length_b 10.35207
_cell_length_c 19.39919
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 120.00000
_cell_volume 1800.39805
_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
Rb1 Rb 0.66667 0.33333 0.25000 1.00000
Rb2 Rb 0.33333 0.66667 0.75000 1.00000
Sr1 Sr 0.33333 0.66667 0.25000 1.00000
Sr2 Sr 0.66667 0.33333 0.75000 1.00000
Hf1 Hf 0.18193 0.21761 0.42409 1.00000
Hf2 Hf 0.81807 0.78239 0.57591 1.00000
Hf3 Hf 0.03569 0.81807 0.42409 1.00000
Hf4 Hf 0.18193 0.96431 0.07591 1.00000
Hf5 Hf 0.96431 0.18193 0.57591 1.00000
Hf6 Hf 0.81807 0.03569 0.92409 1.00000
Hf7 Hf 0.78239 0.96431 0.42409 1.00000
Hf8 Hf 0.03569 0.21761 0.07591 1.00000
Hf9 Hf 0.21761 0.03569 0.57591 1.00000
Hf10 Hf 0.96431 0.78239 0.92409 1.00000
Hf11 Hf 0.78239 0.81807 0.07591 1.00000
Hf12 Hf 0.21761 0.18193 0.92409 1.00000
Al1 Al 0.00000 0.00000 0.50000 1.00000
Al2 Al 0.00000 0.00000 0.00000 1.00000
Br1 Br 0.73397 0.15432 0.49984 1.00000
Br2 Br 0.26603 0.84568 0.50016 1.00000
Br3 Br 0.42035 0.26603 0.49984 1.00000
Br4 Br 0.73397 0.57965 0.00016 1.00000
Br5 Br 0.57965 0.73397 0.50016 1.00000
Br6 Br 0.26603 0.42035 0.99984 1.00000
Br7 Br 0.84568 0.57965 0.49984 1.00000
Br8 Br 0.42035 0.15432 0.00016 1.00000
Br9 Br 0.15432 0.42035 0.50016 1.00000
Br10 Br 0.57965 0.84568 0.99984 1.00000
Br11 Br 0.84568 0.26603 0.00016 1.00000
Br12 Br 0.15432 0.73397 0.99984 1.00000
Br13 Br 0.96291 0.19199 0.33984 1.00000
Br14 Br 0.03709 0.80801 0.66016 1.00000
Br15 Br 0.22908 0.03709 0.33984 1.00000
Br16 Br 0.96291 0.77092 0.16016 1.00000
Br17 Br 0.77092 0.96291 0.66016 1.00000
Br18 Br 0.03709 0.22908 0.83984 1.00000
Br19 Br 0.80801 0.77092 0.33984 1.00000
Br20 Br 0.22908 0.19199 0.16016 1.00000
Br21 Br 0.19199 0.22908 0.66016 1.00000
Br22 Br 0.77092 0.80801 0.83984 1.00000
Br23 Br 0.80801 0.03709 0.16016 1.00000
Br24 Br 0.19199 0.96291 0.83984 1.00000
Br25 Br 0.37788 0.44165 0.34004 1.00000
Br26 Br 0.62212 0.55835 0.65996 1.00000
Br27 Br 0.06377 0.62212 0.34004 1.00000
Br28 Br 0.37788 0.93623 0.15996 1.00000
Br29 Br 0.93623 0.37788 0.65996 1.00000
Br30 Br 0.62212 0.06377 0.84004 1.00000
Br31 Br 0.55835 0.93623 0.34004 1.00000
Br32 Br 0.06377 0.44165 0.15996 1.00000
Br33 Br 0.44165 0.06377 0.65996 1.00000
Br34 Br 0.93623 0.55835 0.84004 1.00000
Br35 Br 0.55835 0.62212 0.15996 1.00000
Br36 Br 0.44165 0.37788 0.84004 1.00000
