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KSc(ZnH4)2

Alexandria ALEX

Alex-ID: agm007441367 · 空间群: C2 (#5)

基础信息

化学式
KSc(ZnH4)2
Alex-ID
agm007441367
元素数
4
位点数
12
空间群
C2 (#5)
晶系
monoclinic
体积
136.85
ų
晶胞参数 a
5.1127
Å
晶胞参数 b
5.1127
Å
晶胞参数 c
6.7806
Å
α 角
67.70
°
β 角
67.70
°
γ 角
59.09
°

组成

元素组成(原子分数)
组成信息
化学式
KSc(ZnH4)2
K
1.00 · 8.3%
Sc
1.00 · 8.3%
Zn
2.00 · 16.7%
H
8.00 · 66.7%

能量与稳定性

凸包上方能量
0.0478
eV/atom
形成能
-0.2680
eV/atom
校正后总能量
-39.1238
eV
原始总能量
-39.1238
eV

电子结构

间接带隙
2.2818
eV
直接带隙
2.7286
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D8_757_spg148

分解产物

ScH3 K2ZnH4 ZnH2

计算时间

2024-02-07 21:29:15

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: agm007441367).

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 agm007441367
data_agm007441367
_cell_length_a     5.11268
_cell_length_b     5.11268
_cell_length_c     6.78065
_cell_angle_alpha  67.70009
_cell_angle_beta   67.70009
_cell_angle_gamma  59.09307
_cell_volume       136.84595
_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 0.56143 0.43857 0.00000 1.00000
  Sc1 Sc 0.12315 0.87685 0.50000 1.00000
  Zn1 Zn 0.33667 0.22339 0.67265 1.00000
  Zn2 Zn 0.77661 0.66333 0.32735 1.00000
  H1 H 0.53870 0.67324 0.57489 1.00000
  H2 H 0.68496 0.99915 0.72085 1.00000
  H3 H 0.10717 0.04848 0.73776 1.00000
  H4 H 0.32676 0.46130 0.42511 1.00000
  H5 H 0.95152 0.89283 0.26224 1.00000
  H6 H 0.46310 0.87580 0.21081 1.00000
  H7 H 0.00085 0.31504 0.27915 1.00000
  H8 H 0.12420 0.53690 0.78919 1.00000
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