K3Hf5Cl16

Alexandria ALEX

Alex-ID: agm008509302 · 空间群: Cm (#8)

Alexandria Database API

基础信息

化学式

K3Hf5Cl16

Alex-ID

agm008509302

元素数

位点数

空间群

Cm (#8)

晶系

monoclinic

体积

721.23

Å³

晶胞参数 a

8.9950

晶胞参数 b

8.9950

晶胞参数 c

12.5025

α 角

75.26

β 角

75.26

γ 角

47.93

组成

元素组成（原子分数）

组成信息

化学式

K3Hf5Cl16

3.00 · 12.5%

5.00 · 20.8%

16.00 · 66.7%

能量与稳定性

凸包上方能量

0.1795

eV/atom

形成能

-2.0173

eV/atom

校正后总能量

-121.5513

原始总能量

-121.5513

电子结构

间接带隙

0.0000

直接带隙

0.0741

费米能级态密度

6.2742

总磁矩

0.9717

μB

其他信息

原型 ID

A3B5C16_9_spg8

分解产物

K2HfCl6 HfCl HfCl4

计算时间

2024-05-28 17:10:02.722128

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: agm008509302).

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 agm008509302
data_agm008509302
_cell_length_a     8.99499
_cell_length_b     8.99499
_cell_length_c     12.50251
_cell_angle_alpha  75.25917
_cell_angle_beta   75.25917
_cell_angle_gamma  47.93061
_cell_volume       721.22892
_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
  K1 K 0.80573 0.80573 0.78684 1.00000
  K2 K 0.20608 0.71151 0.34661 1.00000
  K3 K 0.71151 0.20608 0.34661 1.00000
  Hf1 Hf 0.34637 0.77314 0.75213 1.00000
  Hf2 Hf 0.65628 0.65628 0.54861 1.00000
  Hf3 Hf 0.77314 0.34637 0.75213 1.00000
  Hf4 Hf 0.21324 0.21324 0.27127 1.00000
  Hf5 Hf 0.36048 0.36048 0.06401 1.00000
  Cl1 Cl 0.37666 0.87104 0.41164 1.00000
  Cl2 Cl 0.49137 0.49137 0.63850 1.00000
  Cl3 Cl 0.60560 0.60560 0.88406 1.00000
  Cl4 Cl 0.00495 0.00495 0.65918 1.00000
  Cl5 Cl 0.09381 0.09381 0.18590 1.00000
  Cl6 Cl 0.87104 0.37666 0.41164 1.00000
  Cl7 Cl 0.46060 0.96307 0.64582 1.00000
  Cl8 Cl 0.96307 0.46060 0.64582 1.00000
  Cl9 Cl 0.09395 0.09395 0.86469 1.00000
  Cl10 Cl 0.81208 0.81208 0.42498 1.00000
  Cl11 Cl 0.01016 0.54569 0.15402 1.00000
  Cl12 Cl 0.54569 0.01016 0.15402 1.00000
  Cl13 Cl 0.30620 0.30620 0.39318 1.00000
  Cl14 Cl 0.17940 0.63490 0.90195 1.00000
  Cl15 Cl 0.47786 0.47786 0.13888 1.00000
  Cl16 Cl 0.63490 0.17940 0.90195 1.00000

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