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K2NbCuH8

Alexandria ALEX

Alex-ID: agm007245115 · 空间群: P1 (#1)

基础信息

化学式
K2NbCuH8
Alex-ID
agm007245115
元素数
4
位点数
12
空间群
P1 (#1)
晶系
triclinic
体积
159.67
ų
晶胞参数 a
4.6358
Å
晶胞参数 b
6.3010
Å
晶胞参数 c
6.5968
Å
α 角
116.58
°
β 角
70.16
°
γ 角
90.39
°

组成

元素组成(原子分数)
组成信息
化学式
K2NbCuH8
K
2.00 · 16.7%
Nb
1.00 · 8.3%
Cu
1.00 · 8.3%
H
8.00 · 66.7%

能量与稳定性

凸包上方能量
0.0004
eV/atom
形成能
-0.2238
eV/atom
校正后总能量
-45.0379
eV
原始总能量
-45.0378
eV

电子结构

间接带隙
1.2673
eV
直接带隙
1.7196
eV
费米能级态密度
-0.0024
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D8_1896_spg1

分解产物

K3NbH8 KH7 NbH2 KCuH2

计算时间

2024-02-09 11:47:02

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: agm007245115).

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 agm007245115
data_agm007245115
_cell_length_a     4.63577
_cell_length_b     6.30097
_cell_length_c     6.59676
_cell_angle_alpha  116.58439
_cell_angle_beta   70.16363
_cell_angle_gamma  90.39354
_cell_volume       159.66805
_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 0.28665 0.67621 0.38328 1.00000
  K2 K 0.09251 0.37208 0.75738 1.00000
  Nb1 Nb 0.52153 0.98859 0.95008 1.00000
  Cu1 Cu 0.92693 0.01745 0.14834 1.00000
  H1 H 0.67635 0.82768 0.08794 1.00000
  H2 H 0.66586 0.66659 0.71305 1.00000
  H3 H 0.62473 0.21825 0.20440 1.00000
  H4 H 0.47996 0.28717 0.96620 1.00000
  H5 H 0.12252 0.99080 0.86494 1.00000
  H6 H 0.25495 0.79734 0.03774 1.00000
  H7 H 0.67425 0.96594 0.64253 1.00000
  H8 H 0.17374 0.19189 0.24414 1.00000
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