Rb6Sc21S34Br
Alexandria ALEXAlex-ID: agm021409751 · 空间群: C2/m (#12)
基础信息
化学式
Rb6Sc21S34Br
Alex-ID
agm021409751
元素数
4
位点数
62
空间群
C2/m (#12)
晶系
monoclinic
体积
1,452.10
ų
晶胞参数 a
12.3348
Å
晶胞参数 b
12.3348
Å
晶胞参数 c
12.3386
Å
α 角
65.61
°
β 角
114.39
°
γ 角
82.59
°
组成
元素组成（原子分数）
组成信息
化学式
Rb6Sc21S34Br
Rb
6.00 · 9.7%
Sc
21.00 · 33.9%
S
34.00 · 54.8%
Br
1.00 · 1.6%
能量与稳定性
凸包上方能量
0.0000
eV/atom
形成能
-2.2503
eV/atom
校正后总能量
-420.2954
eV
原始总能量
-397.7377
eV
电子结构
间接带隙
1.3973
eV
直接带隙
1.4009
eV
费米能级态密度
-0.0013
总磁矩
0.0000
μB
其他信息
原型 ID
AB6C21D34_0_spg12
分解产物
Rb6Sc21S34Br
计算时间
2025-01-29 14:31:59
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: agm021409751).
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
加载 3D 结构...
样式: Ball & Stick
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原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm021409751
data_agm021409751
_cell_length_a 12.33479
_cell_length_b 12.33479
_cell_length_c 12.33856
_cell_angle_alpha 65.60910
_cell_angle_beta 114.39090
_cell_angle_gamma 82.59182
_cell_volume 1452.10184
_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 0.94973 0.79777 0.23621 1.00000
Rb2 Rb 0.20223 0.05027 0.23621 1.00000
Rb3 Rb 0.05027 0.20223 0.76379 1.00000
Rb4 Rb 0.79777 0.94973 0.76379 1.00000
Rb5 Rb 0.23647 0.76353 0.08248 1.00000
Rb6 Rb 0.76353 0.23647 0.91752 1.00000
Sc1 Sc 0.30082 0.30082 0.50000 1.00000
Sc2 Sc 0.69918 0.69918 0.50000 1.00000
Sc3 Sc 0.95532 0.45894 0.25220 1.00000
Sc4 Sc 0.54106 0.04468 0.25220 1.00000
Sc5 Sc 0.04468 0.54106 0.74780 1.00000
Sc6 Sc 0.45894 0.95532 0.74780 1.00000
Sc7 Sc 0.16970 0.42761 0.12113 1.00000
Sc8 Sc 0.57239 0.83030 0.12113 1.00000
Sc9 Sc 0.83030 0.57239 0.87887 1.00000
Sc10 Sc 0.42761 0.16970 0.87887 1.00000
Sc11 Sc 0.09815 0.09815 0.50000 1.00000
Sc12 Sc 0.90185 0.90185 0.50000 1.00000
Sc13 Sc 0.73552 0.46970 0.39128 1.00000
Sc14 Sc 0.53030 0.26448 0.39128 1.00000
Sc15 Sc 0.26448 0.53030 0.60872 1.00000
Sc16 Sc 0.46970 0.73552 0.60872 1.00000
Sc17 Sc 0.60101 0.60101 0.00000 1.00000
Sc18 Sc 0.39899 0.39899 0.00000 1.00000
Sc19 Sc 0.50000 0.50000 0.50000 1.00000
Sc20 Sc 0.75495 0.24505 0.24709 1.00000
Sc21 Sc 0.24505 0.75495 0.75291 1.00000
S1 S 0.31736 0.68264 0.44147 1.00000
S2 S 0.68264 0.31736 0.55853 1.00000
S3 S 0.93880 0.06120 0.31836 1.00000
S4 S 0.06120 0.93880 0.68164 1.00000
S5 S 0.91091 0.28947 0.42606 1.00000
S6 S 0.71053 0.08909 0.42606 1.00000
S7 S 0.08909 0.71053 0.57394 1.00000
S8 S 0.28947 0.91091 0.57394 1.00000
S9 S 0.11752 0.48449 0.43717 1.00000
S10 S 0.51551 0.88248 0.43717 1.00000
S11 S 0.88248 0.51551 0.56283 1.00000
S12 S 0.48449 0.11752 0.56283 1.00000
S13 S 0.13343 0.27138 0.31400 1.00000
S14 S 0.72862 0.86657 0.31400 1.00000
S15 S 0.86657 0.72862 0.68600 1.00000
S16 S 0.27138 0.13343 0.68600 1.00000
S17 S 0.75541 0.63327 0.18873 1.00000
S18 S 0.36673 0.24459 0.18873 1.00000
S19 S 0.24459 0.36673 0.81127 1.00000
S20 S 0.63327 0.75541 0.81127 1.00000
S21 S 0.98792 0.60862 0.05938 1.00000
S22 S 0.39138 0.01208 0.05938 1.00000
S23 S 0.01208 0.39138 0.94062 1.00000
S24 S 0.60862 0.98792 0.94062 1.00000
S25 S 0.78688 0.42084 0.06379 1.00000
S26 S 0.57916 0.21312 0.06379 1.00000
S27 S 0.21312 0.57916 0.93621 1.00000
S28 S 0.42084 0.78688 0.93621 1.00000
S29 S 0.34624 0.45182 0.31809 1.00000
S30 S 0.54818 0.65376 0.31809 1.00000
S31 S 0.65376 0.54818 0.68191 1.00000
S32 S 0.45182 0.34624 0.68191 1.00000
S33 S 0.57170 0.42830 0.19128 1.00000
S34 S 0.42830 0.57170 0.80872 1.00000
Br1 Br 0.00000 0.00000 0.00000 1.00000
