RbCeTi6MnCl18
Alexandria ALEXAlex-ID: agm011079110 · 空间群: P-31c (#163)
基础信息
化学式
RbCeTi6MnCl18
Alex-ID
agm011079110
元素数
5
位点数
54
空间群
P-31c (#163)
晶系
trigonal
体积
1,427.81
ų
晶胞参数 a
9.5739
Å
晶胞参数 b
9.5739
Å
晶胞参数 c
17.9871
Å
α 角
90.00
°
β 角
90.00
°
γ 角
120.00
°
组成
元素组成（原子分数）
组成信息
化学式
RbCeTi6MnCl18
Rb
2.00 · 3.7%
Ce
2.00 · 3.7%
Ti
12.00 · 22.2%
Mn
2.00 · 3.7%
Cl
36.00 · 66.7%
能量与稳定性
凸包上方能量
0.0194
eV/atom
形成能
-2.0083
eV/atom
校正后总能量
-280.4706
eV
原始总能量
-280.4706
eV
电子结构
间接带隙
0.1155
eV
直接带隙
0.1248
eV
费米能级态密度
44.8742
总磁矩
-0.1636
μB
其他信息
原型 ID
ABCD6E18_1_spg163
分解产物
Rb2CeCl5 TiCl3 TiCl2 CeCl3 TiMn2
计算时间
2024-08-25 22:48:39.966350
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: agm011079110).
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 agm011079110
data_agm011079110
_cell_length_a 9.57390
_cell_length_b 9.57390
_cell_length_c 17.98709
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 120.00000
_cell_volume 1427.80519
_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 0.66667 0.33333 0.25000 1.00000
Rb2 Rb 0.33333 0.66667 0.75000 1.00000
Ce1 Ce 0.33333 0.66667 0.25000 1.00000
Ce2 Ce 0.66667 0.33333 0.75000 1.00000
Ti1 Ti 0.17002 0.21429 0.42664 1.00000
Ti2 Ti 0.82998 0.78571 0.57336 1.00000
Ti3 Ti 0.04427 0.82998 0.42664 1.00000
Ti4 Ti 0.17002 0.95573 0.07336 1.00000
Ti5 Ti 0.95573 0.17002 0.57336 1.00000
Ti6 Ti 0.82998 0.04427 0.92664 1.00000
Ti7 Ti 0.78571 0.95573 0.42664 1.00000
Ti8 Ti 0.04427 0.21429 0.07336 1.00000
Ti9 Ti 0.21429 0.04427 0.57336 1.00000
Ti10 Ti 0.95573 0.78571 0.92664 1.00000
Ti11 Ti 0.78571 0.82998 0.07336 1.00000
Ti12 Ti 0.21429 0.17002 0.92664 1.00000
Mn1 Mn 0.00000 0.00000 0.50000 1.00000
Mn2 Mn 0.00000 0.00000 0.00000 1.00000
Cl1 Cl 0.72913 0.13506 0.49934 1.00000
Cl2 Cl 0.27087 0.86494 0.50066 1.00000
Cl3 Cl 0.40594 0.27087 0.49934 1.00000
Cl4 Cl 0.72913 0.59406 0.00066 1.00000
Cl5 Cl 0.59406 0.72913 0.50066 1.00000
Cl6 Cl 0.27087 0.40594 0.99934 1.00000
Cl7 Cl 0.86494 0.59406 0.49934 1.00000
Cl8 Cl 0.40594 0.13506 0.00066 1.00000
Cl9 Cl 0.13506 0.40594 0.50066 1.00000
Cl10 Cl 0.59406 0.86494 0.99934 1.00000
Cl11 Cl 0.86494 0.27087 0.00066 1.00000
Cl12 Cl 0.13506 0.72913 0.99934 1.00000
Cl13 Cl 0.95330 0.18023 0.34470 1.00000
Cl14 Cl 0.04670 0.81977 0.65530 1.00000
Cl15 Cl 0.22693 0.04670 0.34470 1.00000
Cl16 Cl 0.95330 0.77307 0.15530 1.00000
Cl17 Cl 0.77307 0.95330 0.65530 1.00000
Cl18 Cl 0.04670 0.22693 0.84470 1.00000
Cl19 Cl 0.81977 0.77307 0.34470 1.00000
Cl20 Cl 0.22693 0.18023 0.15530 1.00000
Cl21 Cl 0.18023 0.22693 0.65530 1.00000
Cl22 Cl 0.77307 0.81977 0.84470 1.00000
Cl23 Cl 0.81977 0.04670 0.15530 1.00000
Cl24 Cl 0.18023 0.95330 0.84470 1.00000
Cl25 Cl 0.36537 0.45066 0.33739 1.00000
Cl26 Cl 0.63463 0.54934 0.66261 1.00000
Cl27 Cl 0.08529 0.63463 0.33739 1.00000
Cl28 Cl 0.36537 0.91471 0.16261 1.00000
Cl29 Cl 0.91471 0.36537 0.66261 1.00000
Cl30 Cl 0.63463 0.08529 0.83739 1.00000
Cl31 Cl 0.54934 0.91471 0.33739 1.00000
Cl32 Cl 0.08529 0.45066 0.16261 1.00000
Cl33 Cl 0.45066 0.08529 0.66261 1.00000
Cl34 Cl 0.91471 0.54934 0.83739 1.00000
Cl35 Cl 0.54934 0.63463 0.16261 1.00000
Cl36 Cl 0.45066 0.36537 0.83739 1.00000
