Rb3Ti7BBr20
Alexandria ALEXAlex-ID: agm021016259 · 空间群: R-3c (#167)
基础信息
化学式
Rb3Ti7BBr20
Alex-ID
agm021016259
元素数
4
位点数
62
空间群
R-3c (#167)
晶系
trigonal
体积
1,823.04
ų
晶胞参数 a
13.3420
Å
晶胞参数 b
13.3420
Å
晶胞参数 c
14.1096
Å
α 角
61.80
°
β 角
118.20
°
γ 角
119.98
°
组成
元素组成（原子分数）
组成信息
化学式
Rb3Ti7BBr20
Rb
6.00 · 9.7%
Ti
14.00 · 22.6%
B
2.00 · 3.2%
Br
40.00 · 64.5%
能量与稳定性
凸包上方能量
0.0000
eV/atom
形成能
-1.3291
eV/atom
校正后总能量
-279.0084
eV
原始总能量
-279.0084
eV
电子结构
间接带隙
0.2675
eV
直接带隙
0.2675
eV
费米能级态密度
24.6108
总磁矩
0.1646
μB
其他信息
原型 ID
AB3C7D20_0_spg167
分解产物
Rb3Ti7BBr20
计算时间
2024-12-06 13:37:12
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: agm021016259).
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 agm021016259
data_agm021016259
_cell_length_a 13.34201
_cell_length_b 13.34201
_cell_length_c 14.10957
_cell_angle_alpha 61.79965
_cell_angle_beta 118.20035
_cell_angle_gamma 119.98187
_cell_volume 1823.04256
_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 0.99991 0.00095 0.99983 1.00000
Rb2 Rb 0.49885 0.00034 0.99994 1.00000
Rb3 Rb 0.99966 0.50115 0.49994 1.00000
Rb4 Rb 0.49945 0.49996 0.99976 1.00000
Rb5 Rb 0.99905 0.00009 0.49983 1.00000
Rb6 Rb 0.50004 0.50055 0.49976 1.00000
Ti1 Ti 0.55254 0.10680 0.60800 1.00000
Ti2 Ti 0.33829 0.05350 0.39223 1.00000
Ti3 Ti 0.60618 0.16189 0.39232 1.00000
Ti4 Ti 0.16095 0.60693 0.10778 1.00000
Ti5 Ti 0.74953 0.75065 0.24950 1.00000
Ti6 Ti 0.66090 0.94739 0.60787 1.00000
Ti7 Ti 0.10587 0.55329 0.89210 1.00000
Ti8 Ti 0.83811 0.39382 0.89232 1.00000
Ti9 Ti 0.94650 0.66171 0.89223 1.00000
Ti10 Ti 0.44671 0.89413 0.39210 1.00000
Ti11 Ti 0.89320 0.44746 0.10800 1.00000
Ti12 Ti 0.39307 0.83905 0.60778 1.00000
Ti13 Ti 0.05261 0.33910 0.10787 1.00000
Ti14 Ti 0.24935 0.25047 0.74950 1.00000
B1 B 0.99952 0.50037 0.00005 1.00000
B2 B 0.49963 0.00048 0.50005 1.00000
Br1 Br 0.68994 0.31768 0.99967 1.00000
Br2 Br 0.81695 0.62676 0.00090 1.00000
Br3 Br 0.43624 0.24662 0.25294 1.00000
Br4 Br 0.17895 0.32119 0.53782 1.00000
Br5 Br 0.74547 0.06243 0.74744 1.00000
Br6 Br 0.25376 0.93850 0.25265 1.00000
Br7 Br 0.56296 0.75424 0.74714 1.00000
Br8 Br 0.18992 0.87417 0.49931 1.00000
Br9 Br 0.93577 0.43801 0.75274 1.00000
Br10 Br 0.38189 0.75059 0.24979 1.00000
Br11 Br 0.56199 0.06423 0.25274 1.00000
Br12 Br 0.56937 0.57026 0.24958 1.00000
Br13 Br 0.93012 0.75116 0.24960 1.00000
Br14 Br 0.82000 0.67978 0.46143 1.00000
Br15 Br 0.30910 0.68307 0.00042 1.00000
Br16 Br 0.74988 0.38280 0.25036 1.00000
Br17 Br 0.24884 0.06988 0.74960 1.00000
Br18 Br 0.87325 0.19070 0.00079 1.00000
Br19 Br 0.31693 0.69090 0.50042 1.00000
Br20 Br 0.80930 0.12675 0.50079 1.00000
Br21 Br 0.24576 0.43704 0.24714 1.00000
Br22 Br 0.42974 0.43063 0.74958 1.00000
Br23 Br 0.74958 0.93088 0.24966 1.00000
Br24 Br 0.37324 0.18305 0.50090 1.00000
Br25 Br 0.06912 0.25042 0.74966 1.00000
Br26 Br 0.06329 0.56269 0.24737 1.00000
Br27 Br 0.75338 0.56376 0.75294 1.00000
Br28 Br 0.62597 0.81783 0.49917 1.00000
Br29 Br 0.67881 0.82105 0.03782 1.00000
Br30 Br 0.11750 0.11838 0.25006 1.00000
Br31 Br 0.32022 0.18000 0.96143 1.00000
Br32 Br 0.43731 0.93671 0.74737 1.00000
Br33 Br 0.61720 0.25012 0.75036 1.00000
Br34 Br 0.06150 0.74624 0.75265 1.00000
Br35 Br 0.93757 0.25453 0.24744 1.00000
Br36 Br 0.24941 0.61811 0.74979 1.00000
Br37 Br 0.88162 0.88250 0.75006 1.00000
Br38 Br 0.18217 0.37403 0.99917 1.00000
Br39 Br 0.68232 0.31006 0.49967 1.00000
Br40 Br 0.12583 0.81008 0.99931 1.00000
