KNa2(BeH3)2

Alexandria ALEX

Alex-ID: agm093776708 · 空间群: P-3 (#147)

Alexandria Database API

基础信息

化学式

KNa2(BeH3)2

Alex-ID

agm093776708

元素数

位点数

空间群

P-3 (#147)

晶系

trigonal

体积

186.79

Å³

晶胞参数 a

5.1769

晶胞参数 b

5.1769

晶胞参数 c

8.0478

α 角

90.00

β 角

90.00

γ 角

120.00

组成

元素组成（原子分数）

组成信息

化学式

KNa2(BeH3)2

1.00 · 9.1%

2.00 · 18.2%

6.00 · 54.5%

能量与稳定性

凸包上方能量

0.1924

eV/atom

形成能

-0.1333

eV/atom

校正后总能量

-32.0973

原始总能量

-32.0973

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

1.6165

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C2D6_296_spg164

分解产物

KNaBeH4 Na2BeH4 Be

计算时间

2025-05-27 17:57:36

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: agm093776708).

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

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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 agm093776708
data_agm093776708
_cell_length_a     5.17691
_cell_length_b     5.17691
_cell_length_c     8.04784
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       186.78895
_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 0.00000 1.00000
  Na1 Na 0.33333 0.66667 0.65295 1.00000
  Na2 Na 0.66667 0.33333 0.34705 1.00000
  Be1 Be 0.33333 0.66667 0.23675 1.00000
  Be2 Be 0.66667 0.33333 0.76325 1.00000
  H1 H 0.06768 0.39372 0.22980 1.00000
  H2 H 0.93232 0.60628 0.77020 1.00000
  H3 H 0.60628 0.67396 0.22980 1.00000
  H4 H 0.39372 0.32604 0.77020 1.00000
  H5 H 0.32604 0.93232 0.22980 1.00000
  H6 H 0.67396 0.06768 0.77020 1.00000

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