KZn2H3(SeO5)2

Alexandria ALEX

Alex-ID: agm006296182 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

KZn2H3(SeO5)2

Alex-ID

agm006296182

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

437.48

Å³

晶胞参数 a

5.6906

晶胞参数 b

7.9958

晶胞参数 c

10.2737

α 角

107.73

β 角

96.62

γ 角

95.99

组成

元素组成（原子分数）

组成信息

化学式

KZn2H3(SeO5)2

2.00 · 5.6%

4.00 · 11.1%

6.00 · 16.7%

4.00 · 11.1%

20.00 · 55.6%

能量与稳定性

凸包上方能量

0.0002

eV/atom

形成能

-1.4983

eV/atom

校正后总能量

-193.8227

原始总能量

-179.7769

电子结构

间接带隙

2.5719

直接带隙

2.6211

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C2D3E10_8_spg2

分解产物

KZn2H3(SeO5)2

计算时间

2025-01-02 12:31:47

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: agm006296182).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm006296182
data_agm006296182
_cell_length_a     5.69063
_cell_length_b     7.99584
_cell_length_c     10.27366
_cell_angle_alpha  107.72681
_cell_angle_beta   96.61722
_cell_angle_gamma  95.98741
_cell_volume       437.47703
_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 0.00000 0.00000 0.50000 1.00000
  K2 K 0.50000 0.50000 0.00000 1.00000
  Zn1 Zn 0.76153 0.74458 0.74831 1.00000
  Zn2 Zn 0.00000 0.50000 0.50000 1.00000
  Zn3 Zn 0.23847 0.25542 0.25169 1.00000
  Zn4 Zn 0.50000 0.00000 0.00000 1.00000
  H1 H 0.56874 0.04711 0.26874 1.00000
  H2 H 0.08009 0.55004 0.75598 1.00000
  H3 H 0.43126 0.95289 0.73126 1.00000
  H4 H 0.91991 0.44996 0.24402 1.00000
  H5 H 0.28190 0.77023 0.74795 1.00000
  H6 H 0.71810 0.22977 0.25205 1.00000
  Se1 Se 0.51805 0.31593 0.60382 1.00000
  Se2 Se 0.02064 0.81770 0.09851 1.00000
  Se3 Se 0.48195 0.68407 0.39618 1.00000
  Se4 Se 0.97936 0.18230 0.90149 1.00000
  O1 O 0.28785 0.32178 0.48342 1.00000
  O2 O 0.78801 0.82650 0.97956 1.00000
  O3 O 0.71215 0.67822 0.51658 1.00000
  O4 O 0.21199 0.17350 0.02044 1.00000
  O5 O 0.55924 0.13460 0.21869 1.00000
  O6 O 0.06413 0.63647 0.70638 1.00000
  O7 O 0.44076 0.86540 0.78131 1.00000
  O8 O 0.93587 0.36353 0.29362 1.00000
  O9 O 0.44502 0.14662 0.65860 1.00000
  O10 O 0.95398 0.64345 0.14729 1.00000
  O11 O 0.55498 0.85338 0.34140 1.00000
  O12 O 0.04602 0.35655 0.85271 1.00000
  O13 O 0.76419 0.29226 0.52869 1.00000
  O14 O 0.26728 0.79864 0.02156 1.00000
  O15 O 0.05876 0.00524 0.23378 1.00000
  O16 O 0.55525 0.50707 0.73635 1.00000
  O17 O 0.23581 0.70774 0.47131 1.00000
  O18 O 0.73272 0.20136 0.97844 1.00000
  O19 O 0.94124 0.99476 0.76622 1.00000
  O20 O 0.44475 0.49293 0.26365 1.00000

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