K2MgH4(SeO5)2

Alexandria ALEX

Alex-ID: agm006295147 · 空间群: P2_1/c (#14)

Alexandria Database API

基础信息

化学式

K2MgH4(SeO5)2

Alex-ID

agm006295147

元素数

位点数

空间群

P2_1/c (#14)

晶系

monoclinic

体积

493.58

Å³

晶胞参数 a

5.7471

晶胞参数 b

13.9208

晶胞参数 c

6.5641

α 角

90.00

β 角

109.97

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

K2MgH4(SeO5)2

4.00 · 10.5%

2.00 · 5.3%

8.00 · 21.1%

4.00 · 10.5%

20.00 · 52.6%

能量与稳定性

凸包上方能量

0.0018

eV/atom

形成能

-1.7134

eV/atom

校正后总能量

-211.7519

原始总能量

-197.7061

电子结构

间接带隙

3.5023

直接带隙

3.5023

费米能级态密度

0.0000

总磁矩

-0.0002

μB

其他信息

原型 ID

AB2C2D4E10_1_spg14

分解产物

K2MgH12(SeO7)2 K2Mg(SeO4)2

计算时间

2024-12-08 11:52:50

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: agm006295147).

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 agm006295147
data_agm006295147
_cell_length_a     5.74712
_cell_length_b     13.92076
_cell_length_c     6.56410
_cell_angle_alpha  90.00000
_cell_angle_beta   109.97079
_cell_angle_gamma  90.00000
_cell_volume       493.57645
_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 0.75985 0.62416 0.07908 1.00000
  K2 K 0.74015 0.12416 0.92092 1.00000
  K3 K 0.24015 0.37584 0.92092 1.00000
  K4 K 0.25985 0.87584 0.07908 1.00000
  Mg1 Mg 0.50000 0.50000 0.50000 1.00000
  Mg2 Mg 0.00000 0.00000 0.50000 1.00000
  H1 H 0.47607 0.69104 0.42136 1.00000
  H2 H 0.02393 0.19104 0.57864 1.00000
  H3 H 0.52393 0.30896 0.57864 1.00000
  H4 H 0.97607 0.80896 0.42136 1.00000
  H5 H 0.32393 0.64271 0.19415 1.00000
  H6 H 0.17607 0.14271 0.80585 1.00000
  H7 H 0.67607 0.35729 0.80585 1.00000
  H8 H 0.82393 0.85729 0.19415 1.00000
  Se1 Se 0.09047 0.61821 0.71377 1.00000
  Se2 Se 0.40953 0.11821 0.28623 1.00000
  Se3 Se 0.90953 0.38179 0.28623 1.00000
  Se4 Se 0.59047 0.88179 0.71377 1.00000
  O1 O 0.00941 0.68722 0.49584 1.00000
  O2 O 0.49059 0.18722 0.50416 1.00000
  O3 O 0.99059 0.31278 0.50416 1.00000
  O4 O 0.50941 0.81278 0.49584 1.00000
  O5 O 0.34552 0.55276 0.73609 1.00000
  O6 O 0.15448 0.05276 0.26391 1.00000
  O7 O 0.65448 0.44724 0.26391 1.00000
  O8 O 0.84552 0.94724 0.73609 1.00000
  O9 O 0.86368 0.54077 0.71256 1.00000
  O10 O 0.63632 0.04077 0.28744 1.00000
  O11 O 0.13632 0.45923 0.28744 1.00000
  O12 O 0.36368 0.95923 0.71256 1.00000
  O13 O 0.15468 0.68272 0.94244 1.00000
  O14 O 0.34532 0.18272 0.05756 1.00000
  O15 O 0.84532 0.31728 0.05756 1.00000
  O16 O 0.65468 0.81728 0.94244 1.00000
  O17 O 0.45131 0.62985 0.33881 1.00000
  O18 O 0.04869 0.12985 0.66119 1.00000
  O19 O 0.54869 0.37015 0.66119 1.00000
  O20 O 0.95131 0.87015 0.33881 1.00000

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