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K8Cu3H8

Alexandria ALEX

Alex-ID: agm006367114 · 空间群: C2/m (#12)

基础信息

化学式
K8Cu3H8
Alex-ID
agm006367114
元素数
3
位点数
19
空间群
C2/m (#12)
晶系
monoclinic
体积
454.20
ų
晶胞参数 a
5.5089
Å
晶胞参数 b
8.4462
Å
晶胞参数 c
10.8641
Å
α 角
110.99
°
β 角
104.69
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
K8Cu3H8
H
8.00 · 42.1%
K
8.00 · 42.1%
Cu
3.00 · 15.8%

能量与稳定性

凸包上方能量
0.1279
eV/atom
形成能
-0.0970
eV/atom
校正后总能量
-49.0582
eV
原始总能量
-49.0582
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0104
eV
费米能级态密度
3.7973
总磁矩
0.8213
μB

其他信息

原型 ID

A3B8C8_0_spg12

分解产物

Cu KH

计算时间

2023-12-27 12:58:27

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: agm006367114).

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 agm006367114
data_agm006367114
_cell_length_a     5.50890
_cell_length_b     8.44615
_cell_length_c     10.86406
_cell_angle_alpha  110.99455
_cell_angle_beta   104.68696
_cell_angle_gamma  90.00000
_cell_volume       454.20133
_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
  H1 H 0.10103 0.02823 0.20207 1.00000
  H2 H 0.89897 0.97177 0.79793 1.00000
  H3 H 0.17518 0.38540 0.35036 1.00000
  H4 H 0.82482 0.61460 0.64964 1.00000
  H5 H 0.24693 0.16684 0.49387 1.00000
  H6 H 0.75307 0.83316 0.50613 1.00000
  H7 H 0.47345 0.64850 0.94690 1.00000
  H8 H 0.52655 0.35150 0.05310 1.00000
  K1 K 0.03303 0.28382 0.06606 1.00000
  K2 K 0.96697 0.71618 0.93394 1.00000
  K3 K 0.32386 0.52745 0.64771 1.00000
  K4 K 0.67614 0.47255 0.35229 1.00000
  K5 K 0.40241 0.05867 0.80482 1.00000
  K6 K 0.59759 0.94133 0.19518 1.00000
  K7 K 0.20174 0.81610 0.40347 1.00000
  K8 K 0.79826 0.18390 0.59653 1.00000
  Cu1 Cu 0.50000 0.50000 0.00000 1.00000
  Cu2 Cu 0.17365 0.19038 0.34731 1.00000
  Cu3 Cu 0.82635 0.80962 0.65269 1.00000
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