KHf6ThFeCl18

Alexandria ALEX

Alex-ID: agm011069092 · 空间群: C2/c (#15)

Alexandria Database API

基础信息

化学式

KHf6ThFeCl18

Alex-ID

agm011069092

元素数

位点数

空间群

C2/c (#15)

晶系

monoclinic

体积

1,608.69

Å³

晶胞参数 a

10.0460

晶胞参数 b

10.0460

晶胞参数 c

18.5891

α 角

90.18

β 角

89.82

γ 角

59.04

组成

元素组成（原子分数）

组成信息

化学式

KHf6ThFeCl18

2.00 · 3.7%

12.00 · 22.2%

2.00 · 3.7%

36.00 · 66.7%

能量与稳定性

凸包上方能量

0.0035

eV/atom

形成能

-2.1070

eV/atom

校正后总能量

-312.3312

原始总能量

-312.3311

电子结构

间接带隙

0.0000

直接带隙

0.0054

费米能级态密度

18.2091

总磁矩

0.9473

μB

其他信息

原型 ID

ABCD6E18_1_spg163

分解产物

K4Hf6FeCl18 HfCl HfCl4 ThCl4 HfFe2

计算时间

2025-01-03 02:54:31.723721

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: agm011069092).

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 agm011069092
data_agm011069092
_cell_length_a     10.04604
_cell_length_b     10.04604
_cell_length_c     18.58914
_cell_angle_alpha  90.17888
_cell_angle_beta   89.82112
_cell_angle_gamma  59.03662
_cell_volume       1608.69090
_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 0.40217 0.40217 0.75000 1.00000
  K2 K 0.59783 0.59783 0.25000 1.00000
  Hf1 Hf 0.83644 0.95191 0.57334 1.00000
  Hf2 Hf 0.16356 0.04809 0.42666 1.00000
  Hf3 Hf 0.94899 0.21484 0.57304 1.00000
  Hf4 Hf 0.83578 0.21474 0.92733 1.00000
  Hf5 Hf 0.05101 0.78516 0.42696 1.00000
  Hf6 Hf 0.16422 0.78526 0.07267 1.00000
  Hf7 Hf 0.21474 0.83578 0.57267 1.00000
  Hf8 Hf 0.95191 0.83644 0.92666 1.00000
  Hf9 Hf 0.78526 0.16422 0.42733 1.00000
  Hf10 Hf 0.04809 0.16356 0.07334 1.00000
  Hf11 Hf 0.21484 0.94899 0.92696 1.00000
  Hf12 Hf 0.78516 0.05101 0.07304 1.00000
  Th1 Th 0.67247 0.67247 0.75000 1.00000
  Th2 Th 0.32753 0.32753 0.25000 1.00000
  Fe1 Fe 0.00000 0.00000 0.50000 1.00000
  Fe2 Fe 0.00000 0.00000 0.00000 1.00000
  Cl1 Cl 0.28516 0.58899 0.50106 1.00000
  Cl2 Cl 0.71484 0.41101 0.49894 1.00000
  Cl3 Cl 0.59000 0.13087 0.50189 1.00000
  Cl4 Cl 0.28036 0.12461 0.99969 1.00000
  Cl5 Cl 0.41000 0.86913 0.49811 1.00000
  Cl6 Cl 0.71964 0.87539 0.00031 1.00000
  Cl7 Cl 0.12461 0.28036 0.50031 1.00000
  Cl8 Cl 0.58899 0.28516 0.99894 1.00000
  Cl9 Cl 0.87539 0.71964 0.49969 1.00000
  Cl10 Cl 0.41101 0.71484 0.00106 1.00000
  Cl11 Cl 0.13087 0.59000 0.99811 1.00000
  Cl12 Cl 0.86913 0.41000 0.00189 1.00000
  Cl13 Cl 0.05732 0.76615 0.65826 1.00000
  Cl14 Cl 0.94268 0.23385 0.34174 1.00000
  Cl15 Cl 0.76216 0.18452 0.65869 1.00000
  Cl16 Cl 0.05298 0.17752 0.84221 1.00000
  Cl17 Cl 0.23784 0.81548 0.34131 1.00000
  Cl18 Cl 0.94702 0.82248 0.15779 1.00000
  Cl19 Cl 0.17752 0.05298 0.65779 1.00000
  Cl20 Cl 0.76615 0.05732 0.84174 1.00000
  Cl21 Cl 0.82248 0.94702 0.34221 1.00000
  Cl22 Cl 0.23385 0.94268 0.15826 1.00000
  Cl23 Cl 0.18452 0.76216 0.84131 1.00000
  Cl24 Cl 0.81548 0.23784 0.15869 1.00000
  Cl25 Cl 0.64519 0.90550 0.66436 1.00000
  Cl26 Cl 0.35481 0.09450 0.33564 1.00000
  Cl27 Cl 0.90032 0.45506 0.66292 1.00000
  Cl28 Cl 0.64575 0.45955 0.83474 1.00000
  Cl29 Cl 0.09968 0.54494 0.33708 1.00000
  Cl30 Cl 0.35425 0.54045 0.16526 1.00000
  Cl31 Cl 0.45955 0.64575 0.66526 1.00000
  Cl32 Cl 0.90550 0.64519 0.83564 1.00000
  Cl33 Cl 0.54045 0.35425 0.33474 1.00000
  Cl34 Cl 0.09450 0.35481 0.16436 1.00000
  Cl35 Cl 0.45506 0.90032 0.83708 1.00000
  Cl36 Cl 0.54494 0.09968 0.16292 1.00000

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