K(TaH5)2

Alexandria ALEX

Alex-ID: agm078296229 · 空间群: Pm (#6)

Alexandria Database API

基础信息

化学式

K(TaH5)2

Alex-ID

agm078296229

元素数

位点数

空间群

Pm (#6)

晶系

monoclinic

体积

266.04

Å³

晶胞参数 a

4.8208

晶胞参数 b

6.6660

晶胞参数 c

8.2809

α 角

89.94

β 角

88.66

γ 角

89.86

组成

元素组成（原子分数）

组成信息

化学式

K(TaH5)2

2.00 · 7.7%

4.00 · 15.4%

20.00 · 76.9%

能量与稳定性

凸包上方能量

0.0374

eV/atom

形成能

-0.1866

eV/atom

校正后总能量

-119.2621

原始总能量

-119.2621

电子结构

间接带隙

0.3981

直接带隙

0.5513

费米能级态密度

0.0385

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C10_332_spg6

分解产物

TaH5 TaH2 KTaH6

计算时间

2025-05-26 11:12:41

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: agm078296229).

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 agm078296229
data_agm078296229
_cell_length_a     4.82084
_cell_length_b     6.66598
_cell_length_c     8.28087
_cell_angle_alpha  89.94390
_cell_angle_beta   88.66475
_cell_angle_gamma  89.85935
_cell_volume       266.03740
_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 0.06791 0.85315 0.50327 1.00000
  K2 K 0.61032 0.85516 0.99626 1.00000
  Ta1 Ta 0.06968 0.35457 0.83341 1.00000
  Ta2 Ta 0.09975 0.35471 0.16859 1.00000
  Ta3 Ta 0.61489 0.35476 0.33684 1.00000
  Ta4 Ta 0.59867 0.35465 0.66474 1.00000
  H1 H 0.31772 0.54123 0.73496 1.00000
  H2 H 0.87349 0.55726 0.26583 1.00000
  H3 H 0.81286 0.56252 0.77177 1.00000
  H4 H 0.10744 0.79701 0.16390 1.00000
  H5 H 0.57760 0.79724 0.32896 1.00000
  H6 H 0.97968 0.35484 0.60168 1.00000
  H7 H 0.34675 0.54281 0.25910 1.00000
  H8 H 0.55075 0.79705 0.66810 1.00000
  H9 H 0.15248 0.55030 0.99416 1.00000
  H10 H 0.10719 0.91204 0.16393 1.00000
  H11 H 0.57729 0.91233 0.32902 1.00000
  H12 H 0.55044 0.91203 0.66784 1.00000
  H13 H 0.31873 0.16807 0.73492 1.00000
  H14 H 0.87470 0.15224 0.26626 1.00000
  H15 H 0.81425 0.14653 0.77182 1.00000
  H16 H 0.34766 0.16670 0.25968 1.00000
  H17 H 0.79913 0.35451 0.02028 1.00000
  H18 H 0.58752 0.55557 0.49998 1.00000
  H19 H 0.58899 0.15390 0.50019 1.00000
  H20 H 0.15410 0.15901 0.99453 1.00000

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