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K2(ErH3)3

Alexandria ALEX

Alex-ID: agm006206282 · 空间群: Cm (#8)

基础信息

化学式
K2(ErH3)3
Alex-ID
agm006206282
元素数
3
位点数
14
空间群
Cm (#8)
晶系
monoclinic
体积
189.68
ų
晶胞参数 a
3.6317
Å
晶胞参数 b
3.6287
Å
晶胞参数 c
16.6311
Å
α 角
91.32
°
β 角
90.30
°
γ 角
120.02
°

组成

元素组成(原子分数)
组成信息
化学式
K2(ErH3)3
K
2.00 · 14.3%
Er
3.00 · 21.4%
H
9.00 · 64.3%

能量与稳定性

凸包上方能量
0.1387
eV/atom
形成能
-0.4807
eV/atom
校正后总能量
-51.7806
eV
原始总能量
-51.7806
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.1865
eV
费米能级态密度
3.7818
总磁矩
0.1001
μB

其他信息

原型 ID

A2B3C9_839_spg1

分解产物

ErH3 ErH2 KH

计算时间

2024-02-07 10:58:51

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: agm006206282).

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 agm006206282
data_agm006206282
_cell_length_a     3.63165
_cell_length_b     3.62875
_cell_length_c     16.63108
_cell_angle_alpha  91.31656
_cell_angle_beta   90.30416
_cell_angle_gamma  120.02320
_cell_volume       189.67678
_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 0.36982 0.11059 0.61717 1.00000
  K2 K 0.77319 0.89072 0.39415 1.00000
  Er1 Er 0.09053 0.53011 0.19036 1.00000
  Er2 Er 0.73876 0.83402 0.00172 1.00000
  Er3 Er 0.05341 0.47124 0.81418 1.00000
  H1 H 0.75417 0.85885 0.16266 1.00000
  H2 H 0.43014 0.20720 0.27144 1.00000
  H3 H 0.40463 0.16611 0.99522 1.00000
  H4 H 0.71215 0.79222 0.73504 1.00000
  H5 H 0.72529 0.81284 0.87021 1.00000
  H6 H 0.41874 0.18907 0.14368 1.00000
  H7 H 0.38538 0.13583 0.80018 1.00000
  H8 H 0.06596 0.49124 0.94062 1.00000
  H9 H 0.07783 0.50995 0.06335 1.00000
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