Rb6Ta4S25
Alexandria ALEXAlex-ID: agm005235030 · 空间群: C2/c (#15)
基础信息
化学式
Rb6Ta4S25
Alex-ID
agm005235030
元素数
3
位点数
70
空间群
C2/c (#15)
晶系
monoclinic
体积
2,081.53
ų
晶胞参数 a
19.3074
Å
晶胞参数 b
19.3074
Å
晶胞参数 c
13.3804
Å
α 角
80.60
°
β 角
80.60
°
γ 角
25.04
°
组成
元素组成（原子分数）
组成信息
化学式
Rb6Ta4S25
Rb
12.00 · 17.1%
Ta
8.00 · 11.4%
S
50.00 · 71.4%
能量与稳定性
凸包上方能量
0.0000
eV/atom
形成能
-1.2669
eV/atom
校正后总能量
-401.4873
eV
原始总能量
-368.3143
eV
电子结构
间接带隙
1.5014
eV
直接带隙
1.5025
eV
费米能级态密度
-0.0011
总磁矩
0.0000
μB
其他信息
原型 ID
A4B6C25_0_spg15
分解产物
Rb6Ta4S25
计算时间
2023-04-20 07:52:02.353463
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: agm005235030).
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 agm005235030
data_agm005235030
_cell_length_a 19.30738
_cell_length_b 19.30738
_cell_length_c 13.38042
_cell_angle_alpha 80.59737
_cell_angle_beta 80.59737
_cell_angle_gamma 25.04220
_cell_volume 2081.52577
_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 0.06079 0.36032 0.23763 1.00000
Rb2 Rb 0.63147 0.29870 0.11931 1.00000
Rb3 Rb 0.70130 0.36853 0.38069 1.00000
Rb4 Rb 0.34912 0.90125 0.13877 1.00000
Rb5 Rb 0.93921 0.63968 0.76237 1.00000
Rb6 Rb 0.09875 0.65088 0.36123 1.00000
Rb7 Rb 0.90125 0.34912 0.63877 1.00000
Rb8 Rb 0.29870 0.63147 0.61931 1.00000
Rb9 Rb 0.63968 0.93921 0.26237 1.00000
Rb10 Rb 0.65088 0.09875 0.86123 1.00000
Rb11 Rb 0.36853 0.70130 0.88069 1.00000
Rb12 Rb 0.36032 0.06079 0.73763 1.00000
Ta1 Ta 0.21777 0.60698 0.94589 1.00000
Ta2 Ta 0.52720 0.11796 0.58899 1.00000
Ta3 Ta 0.88204 0.47280 0.91101 1.00000
Ta4 Ta 0.47280 0.88204 0.41101 1.00000
Ta5 Ta 0.11796 0.52720 0.08899 1.00000
Ta6 Ta 0.39302 0.78223 0.55411 1.00000
Ta7 Ta 0.78223 0.39302 0.05411 1.00000
Ta8 Ta 0.60698 0.21777 0.44589 1.00000
S1 S 0.38532 0.23466 0.04775 1.00000
S2 S 0.03575 0.87703 0.93308 1.00000
S3 S 0.93354 0.46783 0.74689 1.00000
S4 S 0.48461 0.22974 0.38171 1.00000
S5 S 0.06394 0.20561 0.94119 1.00000
S6 S 0.78535 0.36930 0.87600 1.00000
S7 S 0.69722 0.07850 0.30184 1.00000
S8 S 0.46783 0.93354 0.24689 1.00000
S9 S 0.12297 0.96425 0.56692 1.00000
S10 S 0.93606 0.79439 0.05881 1.00000
S11 S 0.85055 0.77975 0.01220 1.00000
S12 S 0.51539 0.77026 0.61829 1.00000
S13 S 0.77975 0.85055 0.51220 1.00000
S14 S 0.43435 0.32771 0.60180 1.00000
S15 S 0.79439 0.93606 0.55881 1.00000
S16 S 0.76534 0.61468 0.45225 1.00000
S17 S 0.87703 0.03575 0.43308 1.00000
S18 S 0.77026 0.51539 0.11829 1.00000
S19 S 0.03660 0.05113 0.71392 1.00000
S20 S 0.63070 0.21465 0.62400 1.00000
S21 S 0.36930 0.78535 0.37600 1.00000
S22 S 0.56565 0.67229 0.39820 1.00000
S23 S 0.81889 0.63571 0.98495 1.00000
S24 S 0.96340 0.94887 0.28608 1.00000
S25 S 0.45329 0.44608 0.88024 1.00000
S26 S 0.21465 0.63070 0.12400 1.00000
S27 S 0.07850 0.69722 0.80184 1.00000
S28 S 0.05113 0.03660 0.21392 1.00000
S29 S 0.92150 0.30278 0.19816 1.00000
S30 S 0.18111 0.36429 0.01505 1.00000
S31 S 0.20561 0.06394 0.44119 1.00000
S32 S 0.61468 0.76534 0.95225 1.00000
S33 S 0.22974 0.48461 0.88171 1.00000
S34 S 0.55392 0.54671 0.61976 1.00000
S35 S 0.44608 0.45329 0.38024 1.00000
S36 S 0.14945 0.22025 0.98780 1.00000
S37 S 0.32771 0.43435 0.10180 1.00000
S38 S 0.15420 0.84580 0.25000 1.00000
S39 S 0.96425 0.12297 0.06692 1.00000
S40 S 0.36429 0.18111 0.51505 1.00000
S41 S 0.54671 0.55392 0.11976 1.00000
S42 S 0.84580 0.15420 0.75000 1.00000
S43 S 0.67229 0.56565 0.89820 1.00000
S44 S 0.94887 0.96340 0.78608 1.00000
S45 S 0.63571 0.81889 0.48495 1.00000
S46 S 0.22025 0.14945 0.48780 1.00000
S47 S 0.30278 0.92150 0.69816 1.00000
S48 S 0.53217 0.06646 0.75311 1.00000
S49 S 0.23466 0.38532 0.54775 1.00000
S50 S 0.06646 0.53217 0.25311 1.00000
