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RbHoTa6CrCl18

Alexandria ALEX

Alex-ID: agm011065776 · 空间群: P-31c (#163)

Alexandria Database API

基础信息

化学式
RbHoTa6CrCl18
Alex-ID
agm011065776
元素数
5
位点数
54
空间群
P-31c (#163)
晶系
trigonal
体积
1,459.60
ų
晶胞参数 a
9.6886
Å
晶胞参数 b
9.6886
Å
晶胞参数 c
17.9550
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
RbHoTa6CrCl18
Rb
2.00 · 3.7%
Ho
2.00 · 3.7%
Ta
12.00 · 22.2%
Cr
2.00 · 3.7%
Cl
36.00 · 66.7%

能量与稳定性

凸包上方能量
0.2273
eV/atom
形成能
-1.6022
eV/atom
校正后总能量
-304.2296
eV
原始总能量
-304.2297
eV

电子结构

间接带隙
0.0061
eV
直接带隙
0.0072
eV
费米能级态密度
35.0991
总磁矩
8.1685
μB

其他信息

原型 ID

ABCD6E18_1_spg163

分解产物

Rb2Ta3Cl9 Ta2Cl5 RbHo2Cl7 TaCr2 Cr

计算时间

2024-06-24 11:45:01.919492

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: agm011065776).

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
原始 CIF 数据 
# CIF generated by HEAS from Alexandria entry agm011065776
data_agm011065776
_cell_length_a     9.68856
_cell_length_b     9.68856
_cell_length_c     17.95498
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       1459.59992
_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
  Ho1 Ho 0.33333 0.66667 0.25000 1.00000
  Ho2 Ho 0.66667 0.33333 0.75000 1.00000
  Ta1 Ta 0.17249 0.22335 0.42909 1.00000
  Ta2 Ta 0.82751 0.77665 0.57091 1.00000
  Ta3 Ta 0.05085 0.82751 0.42909 1.00000
  Ta4 Ta 0.17249 0.94915 0.07091 1.00000
  Ta5 Ta 0.94915 0.17249 0.57091 1.00000
  Ta6 Ta 0.82751 0.05085 0.92909 1.00000
  Ta7 Ta 0.77665 0.94915 0.42909 1.00000
  Ta8 Ta 0.05085 0.22335 0.07091 1.00000
  Ta9 Ta 0.22335 0.05085 0.57091 1.00000
  Ta10 Ta 0.94915 0.77665 0.92909 1.00000
  Ta11 Ta 0.77665 0.82751 0.07091 1.00000
  Ta12 Ta 0.22335 0.17249 0.92909 1.00000
  Cr1 Cr 0.00000 0.00000 0.50000 1.00000
  Cr2 Cr 0.00000 0.00000 0.00000 1.00000
  Cl1 Cl 0.71433 0.13533 0.49800 1.00000
  Cl2 Cl 0.28567 0.86467 0.50200 1.00000
  Cl3 Cl 0.42101 0.28567 0.49800 1.00000
  Cl4 Cl 0.71433 0.57899 0.00200 1.00000
  Cl5 Cl 0.57899 0.71433 0.50200 1.00000
  Cl6 Cl 0.28567 0.42101 0.99800 1.00000
  Cl7 Cl 0.86467 0.57899 0.49800 1.00000
  Cl8 Cl 0.42101 0.13533 0.00200 1.00000
  Cl9 Cl 0.13533 0.42101 0.50200 1.00000
  Cl10 Cl 0.57899 0.86467 0.99800 1.00000
  Cl11 Cl 0.86467 0.28567 0.00200 1.00000
  Cl12 Cl 0.13533 0.71433 0.99800 1.00000
  Cl13 Cl 0.94764 0.17994 0.34371 1.00000
  Cl14 Cl 0.05236 0.82006 0.65629 1.00000
  Cl15 Cl 0.23231 0.05236 0.34371 1.00000
  Cl16 Cl 0.94764 0.76769 0.15629 1.00000
  Cl17 Cl 0.76769 0.94764 0.65629 1.00000
  Cl18 Cl 0.05236 0.23231 0.84371 1.00000
  Cl19 Cl 0.82006 0.76769 0.34371 1.00000
  Cl20 Cl 0.23231 0.17994 0.15629 1.00000
  Cl21 Cl 0.17994 0.23231 0.65629 1.00000
  Cl22 Cl 0.76769 0.82006 0.84371 1.00000
  Cl23 Cl 0.82006 0.05236 0.15629 1.00000
  Cl24 Cl 0.17994 0.94764 0.84371 1.00000
  Cl25 Cl 0.35994 0.45559 0.33463 1.00000
  Cl26 Cl 0.64006 0.54441 0.66537 1.00000
  Cl27 Cl 0.09565 0.64006 0.33463 1.00000
  Cl28 Cl 0.35994 0.90435 0.16537 1.00000
  Cl29 Cl 0.90435 0.35994 0.66537 1.00000
  Cl30 Cl 0.64006 0.09565 0.83463 1.00000
  Cl31 Cl 0.54441 0.90435 0.33463 1.00000
  Cl32 Cl 0.09565 0.45559 0.16537 1.00000
  Cl33 Cl 0.45559 0.09565 0.66537 1.00000
  Cl34 Cl 0.90435 0.54441 0.83463 1.00000
  Cl35 Cl 0.54441 0.64006 0.16537 1.00000
  Cl36 Cl 0.45559 0.35994 0.83463 1.00000
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