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KLiNi2H3(SeO5)2

Alexandria ALEX

Alex-ID: agm005247352 · 空间群: P1 (#1)

基础信息

化学式
KLiNi2H3(SeO5)2
Alex-ID
agm005247352
元素数
6
位点数
19
空间群
P1 (#1)
晶系
triclinic
体积
237.49
ų
晶胞参数 a
5.7043
Å
晶胞参数 b
5.5521
Å
晶胞参数 c
8.1071
Å
α 角
104.85
°
β 角
94.02
°
γ 角
104.74
°

组成

元素组成(原子分数)
组成信息
化学式
KLiNi2H3(SeO5)2
K
1.00 · 5.3%
Li
1.00 · 5.3%
Ni
2.00 · 10.5%
H
3.00 · 15.8%
Se
2.00 · 10.5%
O
10.00 · 52.6%

能量与稳定性

凸包上方能量
0.1323
eV/atom
形成能
-1.3035
eV/atom
校正后总能量
-105.6335
eV
原始总能量
-94.2826
eV

电子结构

间接带隙
0.5278
eV
直接带隙
0.6113
eV
费米能级态密度
-0.1640
总磁矩
4.9935
μB

其他信息

原型 ID

ABC2D2E3F10_21_spg1

分解产物

Ni3H2Se3O10 KLiSeO4 Ni(HO)2 KNi2H3(SeO5)2 Li2SeO4

计算时间

2023-05-07 23:50:21.319800

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: agm005247352).

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 agm005247352
data_agm005247352
_cell_length_a     5.70429
_cell_length_b     5.55206
_cell_length_c     8.10706
_cell_angle_alpha  104.84608
_cell_angle_beta   94.02013
_cell_angle_gamma  104.74113
_cell_volume       237.48768
_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 0.56215 0.11813 0.51959 1.00000
  Li1 Li 0.90558 0.72348 0.23878 1.00000
  Ni1 Ni 0.03901 0.38752 0.90291 1.00000
  Ni2 Ni 0.48892 0.06392 0.02627 1.00000
  H1 H 0.44271 0.49729 0.19853 1.00000
  H2 H 0.42603 0.63732 0.81126 1.00000
  H3 H 0.51492 0.55292 0.03110 1.00000
  Se1 Se 0.07109 0.79311 0.66537 1.00000
  Se2 Se 0.04335 0.24115 0.28295 1.00000
  O1 O 0.91076 0.84820 0.50570 1.00000
  O2 O 0.30335 0.68974 0.59253 1.00000
  O3 O 0.19540 0.07950 0.82515 1.00000
  O4 O 0.88554 0.57000 0.74214 1.00000
  O5 O 0.75334 0.03148 0.20433 1.00000
  O6 O 0.09434 0.46466 0.16358 1.00000
  O7 O 0.57342 0.47246 0.12844 1.00000
  O8 O 0.37699 0.65688 0.92657 1.00000
  O9 O 0.71716 0.14217 0.86245 1.00000
  O10 O 0.22226 0.03944 0.20802 1.00000
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