RbZr7S11
Alexandria ALEXAlex-ID: agm008295787 · 空间群: Cmce (#64)
基础信息
化学式
RbZr7S11
Alex-ID
agm008295787
元素数
3
位点数
76
空间群
Cmce (#64)
晶系
orthorhombic
体积
1,666.16
ų
晶胞参数 a
9.6589
Å
晶胞参数 b
9.6589
Å
晶胞参数 c
18.0539
Å
α 角
90.00
°
β 角
90.00
°
γ 角
98.42
°
组成
元素组成（原子分数）
组成信息
化学式
RbZr7S11
Rb
4.00 · 5.3%
Zr
28.00 · 36.8%
S
44.00 · 57.9%
能量与稳定性
凸包上方能量
0.0053
eV/atom
形成能
-1.9848
eV/atom
校正后总能量
-575.6722
eV
原始总能量
-546.4800
eV
电子结构
间接带隙
0.0000
eV
直接带隙
0.0203
eV
费米能级态密度
27.7756
总磁矩
0.0000
μB
其他信息
原型 ID
AB7C11_3_spg64
分解产物
Rb(ZrS2)2 ZrS Zr2S3
计算时间
2025-02-28 22:36:46
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: agm008295787).
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 agm008295787
data_agm008295787
_cell_length_a 9.65886
_cell_length_b 9.65886
_cell_length_c 18.05387
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 98.41826
_cell_volume 1666.16371
_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 0.58493 0.58493 0.10049 1.00000
Rb2 Rb 0.41507 0.41507 0.89951 1.00000
Rb3 Rb 0.91507 0.91507 0.60049 1.00000
Rb4 Rb 0.08493 0.08493 0.39951 1.00000
Zr1 Zr 0.92576 0.92576 0.16049 1.00000
Zr2 Zr 0.07424 0.07424 0.83951 1.00000
Zr3 Zr 0.57424 0.57424 0.66049 1.00000
Zr4 Zr 0.42576 0.42576 0.33951 1.00000
Zr5 Zr 0.54886 0.78563 0.33164 1.00000
Zr6 Zr 0.21437 0.45114 0.66836 1.00000
Zr7 Zr 0.71437 0.95114 0.83164 1.00000
Zr8 Zr 0.04886 0.28563 0.16836 1.00000
Zr9 Zr 0.45114 0.21437 0.66836 1.00000
Zr10 Zr 0.78563 0.54886 0.33164 1.00000
Zr11 Zr 0.28563 0.04886 0.16836 1.00000
Zr12 Zr 0.95114 0.71437 0.83164 1.00000
Zr13 Zr 0.88008 0.11992 0.00000 1.00000
Zr14 Zr 0.38008 0.61992 0.50000 1.00000
Zr15 Zr 0.11992 0.88008 0.00000 1.00000
Zr16 Zr 0.61992 0.38008 0.50000 1.00000
Zr17 Zr 0.66918 0.15871 0.15929 1.00000
Zr18 Zr 0.84129 0.33082 0.84071 1.00000
Zr19 Zr 0.34129 0.83082 0.65929 1.00000
Zr20 Zr 0.16918 0.65871 0.34071 1.00000
Zr21 Zr 0.33082 0.84129 0.84071 1.00000
Zr22 Zr 0.15871 0.66918 0.15929 1.00000
Zr23 Zr 0.65871 0.16918 0.34071 1.00000
Zr24 Zr 0.83082 0.34129 0.65929 1.00000
Zr25 Zr 0.50000 0.00000 0.00000 1.00000
Zr26 Zr 0.00000 0.50000 0.00000 1.00000
Zr27 Zr 0.50000 0.00000 0.50000 1.00000
Zr28 Zr 0.00000 0.50000 0.50000 1.00000
S1 S 0.70465 0.94565 0.08173 1.00000
S2 S 0.05435 0.29535 0.91827 1.00000
S3 S 0.55435 0.79535 0.58173 1.00000
S4 S 0.20465 0.44565 0.41827 1.00000
S5 S 0.29535 0.05435 0.91827 1.00000
S6 S 0.94565 0.70465 0.08173 1.00000
S7 S 0.44565 0.20465 0.41827 1.00000
S8 S 0.79535 0.55435 0.58173 1.00000
S9 S 0.87163 0.12332 0.25085 1.00000
S10 S 0.87668 0.12837 0.74915 1.00000
S11 S 0.37668 0.62837 0.75085 1.00000
S12 S 0.37163 0.62332 0.24915 1.00000
S13 S 0.12837 0.87668 0.74915 1.00000
S14 S 0.12332 0.87163 0.25085 1.00000
S15 S 0.62332 0.37163 0.24915 1.00000
S16 S 0.62837 0.37668 0.75085 1.00000
S17 S 0.33559 0.83205 0.08278 1.00000
S18 S 0.16795 0.66441 0.91722 1.00000
S19 S 0.66795 0.16441 0.58278 1.00000
S20 S 0.83559 0.33205 0.41722 1.00000
S21 S 0.66441 0.16795 0.91722 1.00000
S22 S 0.83205 0.33559 0.08278 1.00000
S23 S 0.33205 0.83559 0.41722 1.00000
S24 S 0.16441 0.66795 0.58278 1.00000
S25 S 0.45931 0.20918 0.08302 1.00000
S26 S 0.79082 0.54069 0.91698 1.00000
S27 S 0.29082 0.04069 0.58302 1.00000
S28 S 0.95931 0.70918 0.41698 1.00000
S29 S 0.54069 0.79082 0.91698 1.00000
S30 S 0.20918 0.45931 0.08302 1.00000
S31 S 0.70918 0.95931 0.41698 1.00000
S32 S 0.04069 0.29082 0.58302 1.00000
S33 S 0.75225 0.75225 0.24756 1.00000
S34 S 0.24775 0.24775 0.75244 1.00000
S35 S 0.74775 0.74775 0.74756 1.00000
S36 S 0.25225 0.25225 0.25244 1.00000
S37 S 0.59843 0.59843 0.42185 1.00000
S38 S 0.40157 0.40157 0.57815 1.00000
S39 S 0.90157 0.90157 0.92185 1.00000
S40 S 0.09843 0.09843 0.07815 1.00000
S41 S 0.50107 0.00107 0.25000 1.00000
S42 S 0.99893 0.49893 0.75000 1.00000
S43 S 0.49893 0.99893 0.75000 1.00000
S44 S 0.00107 0.50107 0.25000 1.00000
