Rb3Zr6BeCl15
Alexandria ALEXAlex-ID: agm005272301 · 空间群: C2/c (#15)
基础信息
化学式
Rb3Zr6BeCl15
Alex-ID
agm005272301
元素数
4
位点数
50
空间群
C2/c (#15)
晶系
monoclinic
体积
1,436.53
ų
晶胞参数 a
10.3368
Å
晶胞参数 b
10.3368
Å
晶胞参数 c
14.4289
Å
α 角
87.08
°
β 角
87.08
°
γ 角
68.99
°
组成
元素组成（原子分数）
组成信息
化学式
Rb3Zr6BeCl15
Rb
6.00 · 12.0%
Zr
12.00 · 24.0%
Be
2.00 · 4.0%
Cl
30.00 · 60.0%
能量与稳定性
凸包上方能量
0.0000
eV/atom
形成能
-2.0817
eV/atom
校正后总能量
-257.5341
eV
原始总能量
-257.5341
eV
电子结构
间接带隙
0.9618
eV
直接带隙
0.9853
eV
费米能级态密度
-0.1633
总磁矩
0.0000
μB
其他信息
原型 ID
AB3C6D15_3_spg15
分解产物
Rb3Zr6BeCl15
计算时间
2022-12-15 15:19:30.569717
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: agm005272301).
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
|
拖拽旋转 · 滚轮缩放 · 右键平移
原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm005272301
data_agm005272301
_cell_length_a 10.33685
_cell_length_b 10.33685
_cell_length_c 14.42890
_cell_angle_alpha 87.08383
_cell_angle_beta 87.08383
_cell_angle_gamma 68.99400
_cell_volume 1436.52939
_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 0.93780 0.06220 0.25000 1.00000
Rb2 Rb 0.06220 0.93780 0.75000 1.00000
Rb3 Rb 0.64367 0.13332 0.56705 1.00000
Rb4 Rb 0.35633 0.86668 0.43295 1.00000
Rb5 Rb 0.86668 0.35633 0.93295 1.00000
Rb6 Rb 0.13332 0.64367 0.06705 1.00000
Zr1 Zr 0.54872 0.84903 0.13282 1.00000
Zr2 Zr 0.45128 0.15097 0.86718 1.00000
Zr3 Zr 0.15097 0.45128 0.36718 1.00000
Zr4 Zr 0.84903 0.54872 0.63282 1.00000
Zr5 Zr 0.27451 0.99704 0.00207 1.00000
Zr6 Zr 0.72549 0.00296 0.99793 1.00000
Zr7 Zr 0.00296 0.72549 0.49793 1.00000
Zr8 Zr 0.99704 0.27451 0.50207 1.00000
Zr9 Zr 0.42219 0.19256 0.09720 1.00000
Zr10 Zr 0.57781 0.80744 0.90280 1.00000
Zr11 Zr 0.80744 0.57781 0.40280 1.00000
Zr12 Zr 0.19256 0.42219 0.59720 1.00000
Be1 Be 0.50000 0.00000 0.00000 1.00000
Be2 Be 0.00000 0.50000 0.50000 1.00000
Cl1 Cl 0.29834 0.83933 0.15024 1.00000
Cl2 Cl 0.70166 0.16067 0.84976 1.00000
Cl3 Cl 0.16067 0.70166 0.34976 1.00000
Cl4 Cl 0.83933 0.29834 0.65024 1.00000
Cl5 Cl 0.59052 0.67405 0.28729 1.00000
Cl6 Cl 0.40948 0.32595 0.71271 1.00000
Cl7 Cl 0.32595 0.40948 0.21271 1.00000
Cl8 Cl 0.67405 0.59052 0.78729 1.00000
Cl9 Cl 0.66648 0.21707 0.10116 1.00000
Cl10 Cl 0.33352 0.78293 0.89884 1.00000
Cl11 Cl 0.78293 0.33352 0.39884 1.00000
Cl12 Cl 0.21707 0.66648 0.60116 1.00000
Cl13 Cl 0.47786 0.04412 0.25002 1.00000
Cl14 Cl 0.52214 0.95588 0.74998 1.00000
Cl15 Cl 0.95588 0.52214 0.24998 1.00000
Cl16 Cl 0.04412 0.47786 0.75002 1.00000
Cl17 Cl 0.62425 0.63629 0.53940 1.00000
Cl18 Cl 0.37575 0.36371 0.46060 1.00000
Cl19 Cl 0.36371 0.37575 0.96060 1.00000
Cl20 Cl 0.63629 0.62425 0.03940 1.00000
Cl21 Cl 0.80218 0.84324 0.14322 1.00000
Cl22 Cl 0.19782 0.15676 0.85678 1.00000
Cl23 Cl 0.15676 0.19782 0.35678 1.00000
Cl24 Cl 0.84324 0.80218 0.64322 1.00000
Cl25 Cl 0.78850 0.83799 0.39739 1.00000
Cl26 Cl 0.21150 0.16201 0.60261 1.00000
Cl27 Cl 0.16201 0.21150 0.10261 1.00000
Cl28 Cl 0.83799 0.78850 0.89739 1.00000
Cl29 Cl 0.00000 0.00000 0.00000 1.00000
Cl30 Cl 0.00000 0.00000 0.50000 1.00000
