K6Be8O11

Alexandria ALEX

Alex-ID: agm007993705 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

K6Be8O11

Alex-ID

agm007993705

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

326.22

Å³

晶胞参数 a

5.9314

晶胞参数 b

6.6514

晶胞参数 c

8.8909

α 角

101.41

β 角

100.02

γ 角

102.95

组成

元素组成（原子分数）

组成信息

化学式

K6Be8O11

6.00 · 24.0%

8.00 · 32.0%

11.00 · 44.0%

能量与稳定性

凸包上方能量

0.0000

eV/atom

形成能

-2.5389

eV/atom

校正后总能量

-154.4367

原始总能量

-146.7115

电子结构

间接带隙

3.5180

直接带隙

3.5295

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

A6B8C11_0_spg2

分解产物

K6Be8O11

计算时间

2024-07-20 11:40:39.153249

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: agm007993705).

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 agm007993705
data_agm007993705
_cell_length_a     5.93140
_cell_length_b     6.65141
_cell_length_c     8.89089
_cell_angle_alpha  101.41152
_cell_angle_beta   100.01711
_cell_angle_gamma  102.95070
_cell_volume       326.22036
_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 0.74154 0.19527 0.18862 1.00000
  K2 K 0.25846 0.80473 0.81138 1.00000
  K3 K 0.78217 0.61554 0.01399 1.00000
  K4 K 0.21783 0.38446 0.98601 1.00000
  K5 K 0.95975 0.74044 0.44448 1.00000
  K6 K 0.04025 0.25956 0.55552 1.00000
  Be1 Be 0.81123 0.00381 0.85465 1.00000
  Be2 Be 0.18877 0.99619 0.14535 1.00000
  Be3 Be 0.52041 0.85869 0.55049 1.00000
  Be4 Be 0.47959 0.14131 0.44951 1.00000
  Be5 Be 0.44646 0.43895 0.36869 1.00000
  Be6 Be 0.52903 0.24251 0.74173 1.00000
  Be7 Be 0.55354 0.56105 0.63131 1.00000
  Be8 Be 0.47097 0.75749 0.25827 1.00000
  O1 O 0.28072 0.17736 0.30270 1.00000
  O2 O 0.61367 0.95174 0.40165 1.00000
  O3 O 0.71928 0.82264 0.69730 1.00000
  O4 O 0.00000 0.00000 0.00000 1.00000
  O5 O 0.28646 0.79648 0.12740 1.00000
  O6 O 0.71354 0.20352 0.87260 1.00000
  O7 O 0.35117 0.61012 0.49057 1.00000
  O8 O 0.64883 0.38988 0.50943 1.00000
  O9 O 0.45347 0.45493 0.76234 1.00000
  O10 O 0.54653 0.54507 0.23766 1.00000
  O11 O 0.38633 0.04826 0.59835 1.00000

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