导航

HEAS Data Platform · 材料科学计算数据库

K2ErCuH8

Alexandria ALEX

Alex-ID: agm007245597 · 空间群: P1 (#1)

基础信息

化学式
K2ErCuH8
Alex-ID
agm007245597
元素数
4
位点数
12
空间群
P1 (#1)
晶系
triclinic
体积
194.66
ų
晶胞参数 a
4.8624
Å
晶胞参数 b
6.9806
Å
晶胞参数 c
7.1112
Å
α 角
119.79
°
β 角
110.00
°
γ 角
73.09
°

组成

元素组成(原子分数)
组成信息
化学式
K2ErCuH8
K
2.00 · 16.7%
Er
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
0.0764
eV/atom
形成能
-0.2896
eV/atom
校正后总能量
-40.3200
eV
原始总能量
-40.3200
eV

电子结构

间接带隙
2.4566
eV
直接带隙
2.5543
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D8_1885_spg8

分解产物

KH KH7 ErH3 KCuH2

计算时间

2024-02-08 03:22:38

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: agm007245597).

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 agm007245597
data_agm007245597
_cell_length_a     4.86236
_cell_length_b     6.98059
_cell_length_c     7.11125
_cell_angle_alpha  119.79312
_cell_angle_beta   109.99713
_cell_angle_gamma  73.09052
_cell_volume       194.66226
_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 0.24832 0.83533 0.38343 1.00000
  K2 K 0.55459 0.42822 0.76799 1.00000
  Er1 Er 0.50672 0.09569 0.07288 1.00000
  Cu1 Cu 0.97570 0.90843 0.89071 1.00000
  H1 H 0.84019 0.77824 0.97080 1.00000
  H2 H 0.64935 0.01596 0.77671 1.00000
  H3 H 0.05558 0.12782 0.13923 1.00000
  H4 H 0.09522 0.17774 0.80906 1.00000
  H5 H 0.67314 0.09072 0.38499 1.00000
  H6 H 0.25955 0.82628 0.78944 1.00000
  H7 H 0.47245 0.42907 0.14247 1.00000
  H8 H 0.16918 0.28649 0.87227 1.00000
获取直接链接