Rb4Hf6CoCl18

Alexandria ALEX

Alex-ID: agm021218656 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

Rb4Hf6CoCl18

Alex-ID

agm021218656

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

897.66

Å³

晶胞参数 a

10.2490

晶胞参数 b

10.4402

晶胞参数 c

10.7415

α 角

120.31

β 角

115.14

γ 角

79.27

组成

元素组成（原子分数）

组成信息

化学式

Rb4Hf6CoCl18

4.00 · 13.8%

6.00 · 20.7%

1.00 · 3.4%

18.00 · 62.1%

能量与稳定性

凸包上方能量

0.0065

eV/atom

形成能

-2.1225

eV/atom

校正后总能量

-154.8376

原始总能量

-154.8376

电子结构

间接带隙

0.0000

直接带隙

0.0019

费米能级态密度

9.3931

总磁矩

1.2372

μB

其他信息

原型 ID

AB4C6D18_4_spg2

分解产物

Hf6CoCl14 Rb2HfCl6 HfCl HfCo

计算时间

2024-12-26 07:23:39

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: agm021218656).

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 agm021218656
data_agm021218656
_cell_length_a     10.24903
_cell_length_b     10.44016
_cell_length_c     10.74151
_cell_angle_alpha  120.31339
_cell_angle_beta   115.13653
_cell_angle_gamma  79.27364
_cell_volume       897.66289
_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 0.65689 0.29556 0.53202 1.00000
  Rb2 Rb 0.34311 0.70444 0.46798 1.00000
  Rb3 Rb 0.70243 0.65109 0.22975 1.00000
  Rb4 Rb 0.29757 0.34891 0.77025 1.00000
  Hf1 Hf 0.16430 0.82276 0.06030 1.00000
  Hf2 Hf 0.83570 0.17724 0.93970 1.00000
  Hf3 Hf 0.86517 0.99027 0.13317 1.00000
  Hf4 Hf 0.13483 0.00973 0.86683 1.00000
  Hf5 Hf 0.15108 0.20006 0.24075 1.00000
  Hf6 Hf 0.84892 0.79994 0.75925 1.00000
  Co1 Co 0.00000 0.00000 0.00000 1.00000
  Cl1 Cl 0.01807 0.20510 0.39913 1.00000
  Cl2 Cl 0.98193 0.79490 0.60087 1.00000
  Cl3 Cl 0.33412 0.02442 0.32353 1.00000
  Cl4 Cl 0.66588 0.97558 0.67647 1.00000
  Cl5 Cl 0.31945 0.41165 0.50164 1.00000
  Cl6 Cl 0.68055 0.58835 0.49836 1.00000
  Cl7 Cl 0.01211 0.59638 0.80793 1.00000
  Cl8 Cl 0.98789 0.40362 0.19207 1.00000
  Cl9 Cl 0.72683 0.97950 0.27727 1.00000
  Cl10 Cl 0.27317 0.02050 0.72273 1.00000
  Cl11 Cl 0.30281 0.22396 0.11564 1.00000
  Cl12 Cl 0.69719 0.77604 0.88436 1.00000
  Cl13 Cl 0.03315 0.79911 0.20612 1.00000
  Cl14 Cl 0.96685 0.20089 0.79388 1.00000
  Cl15 Cl 0.31490 0.82030 0.92150 1.00000
  Cl16 Cl 0.68510 0.17970 0.07850 1.00000
  Cl17 Cl 0.34415 0.63223 0.12577 1.00000
  Cl18 Cl 0.65585 0.36777 0.87423 1.00000

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