K2BeH6Au

Alexandria ALEX

Alex-ID: agm075775360 · 空间群: P1 (#1)

Alexandria Database API

基础信息

化学式

K2BeH6Au

Alex-ID

agm075775360

元素数

位点数

空间群

P1 (#1)

晶系

triclinic

体积

419.93

Å³

晶胞参数 a

5.9727

晶胞参数 b

5.7858

晶胞参数 c

14.0749

α 角

85.91

β 角

91.38

γ 角

120.04

组成

元素组成（原子分数）

组成信息

化学式

K2BeH6Au

6.00 · 20.0%

3.00 · 10.0%

18.00 · 60.0%

3.00 · 10.0%

能量与稳定性

凸包上方能量

0.1034

eV/atom

形成能

-0.2021

eV/atom

校正后总能量

-92.0035

原始总能量

-92.0035

电子结构

间接带隙

0.2310

直接带隙

0.4728

费米能级态密度

0.9958

总磁矩

1.0264

μB

其他信息

原型 ID

ABC2D6_3385_spg1

分解产物

KH2Au KH6Au KBeH3

计算时间

2025-05-27 19:34:58

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: agm075775360).

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 agm075775360
data_agm075775360
_cell_length_a     5.97269
_cell_length_b     5.78577
_cell_length_c     14.07491
_cell_angle_alpha  85.91302
_cell_angle_beta   91.37749
_cell_angle_gamma  120.04187
_cell_volume       419.93214
_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 0.03010 0.00174 0.73595 1.00000
  K2 K 0.94398 0.95370 0.23638 1.00000
  K3 K 0.63479 0.27712 0.41303 1.00000
  K4 K 0.69434 0.34318 0.89574 1.00000
  K5 K 0.30456 0.67237 0.07066 1.00000
  K6 K 0.35189 0.65372 0.58201 1.00000
  Be1 Be 0.08895 0.10011 0.98253 1.00000
  Be2 Be 0.76551 0.40484 0.65551 1.00000
  Be3 Be 0.25114 0.53748 0.33991 1.00000
  H1 H 0.98178 0.49592 0.72123 1.00000
  H2 H 0.01054 0.45106 0.27074 1.00000
  H3 H 0.52403 0.92376 0.77490 1.00000
  H4 H 0.45366 0.02235 0.21314 1.00000
  H5 H 0.54523 0.39436 0.69901 1.00000
  H6 H 0.43538 0.54426 0.27640 1.00000
  H7 H 0.71705 0.80365 0.42519 1.00000
  H8 H 0.87695 0.10435 0.02494 1.00000
  H9 H 0.11955 0.26831 0.40123 1.00000
  H10 H 0.18616 0.34433 0.90391 1.00000
  H11 H 0.24333 0.74181 0.38663 1.00000
  H12 H 0.06900 0.89228 0.92871 1.00000
  H13 H 0.30821 0.18896 0.05062 1.00000
  H14 H 0.25628 0.11138 0.55329 1.00000
  H15 H 0.77802 0.60144 0.08451 1.00000
  H16 H 0.86357 0.66091 0.57660 1.00000
  H17 H 0.87637 0.40768 0.22776 1.00000
  H18 H 0.74861 0.19820 0.59943 1.00000
  Au1 Au 0.98692 0.95586 0.48978 1.00000
  Au2 Au 0.60178 0.30690 0.14458 1.00000
  Au3 Au 0.35231 0.63799 0.83570 1.00000

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