KBa3Ho3(Si3O10)2

Alexandria ALEX

Alex-ID: agm010968898 · 空间群: Ama2 (#40)

Alexandria Database API

基础信息

化学式

KBa3Ho3(Si3O10)2

Alex-ID

agm010968898

元素数

位点数

空间群

Ama2 (#40)

晶系

orthorhombic

体积

1,001.25

Å³

晶胞参数 a

12.4310

晶胞参数 b

12.4310

晶胞参数 c

14.8275

α 角

90.00

β 角

90.00

γ 角

154.09

组成

元素组成（原子分数）

组成信息

化学式

KBa3Ho3(Si3O10)2

2.00 · 3.0%

6.00 · 9.1%

12.00 · 18.2%

40.00 · 60.6%

能量与稳定性

凸包上方能量

0.0000

eV/atom

形成能

-3.5062

eV/atom

校正后总能量

-536.0256

原始总能量

-507.9340

电子结构

间接带隙

4.7211

直接带隙

4.7699

费米能级态密度

0.0000

总磁矩

-0.0011

μB

其他信息

原型 ID

AB3C3D6E20_0_spg40

分解产物

KBa3Ho3(Si3O10)2

计算时间

2024-11-11 14:08:36.289653

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: agm010968898).

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 agm010968898
data_agm010968898
_cell_length_a     12.43097
_cell_length_b     12.43097
_cell_length_c     14.82752
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  154.08840
_cell_volume       1001.25305
_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 0.49531 0.71799 0.75000 1.00000
  K2 K 0.71799 0.49531 0.25000 1.00000
  Ba1 Ba 0.99177 0.14917 0.25000 1.00000
  Ba2 Ba 0.14917 0.99177 0.75000 1.00000
  Ba3 Ba 0.30417 0.82462 0.88754 1.00000
  Ba4 Ba 0.82462 0.30417 0.11246 1.00000
  Ba5 Ba 0.30417 0.82462 0.61246 1.00000
  Ba6 Ba 0.82462 0.30417 0.38754 1.00000
  Ho1 Ho 0.38827 0.60500 0.02774 1.00000
  Ho2 Ho 0.60500 0.38827 0.97226 1.00000
  Ho3 Ho 0.38827 0.60500 0.47226 1.00000
  Ho4 Ho 0.60500 0.38827 0.52774 1.00000
  Ho5 Ho 0.00717 0.00717 0.00000 1.00000
  Ho6 Ho 0.00717 0.00717 0.50000 1.00000
  Si1 Si 0.36083 0.71017 0.25000 1.00000
  Si2 Si 0.71017 0.36083 0.75000 1.00000
  Si3 Si 0.89184 0.18993 0.94240 1.00000
  Si4 Si 0.18993 0.89184 0.05760 1.00000
  Si5 Si 0.89184 0.18993 0.55760 1.00000
  Si6 Si 0.18993 0.89184 0.44240 1.00000
  Si7 Si 0.56504 0.55999 0.86326 1.00000
  Si8 Si 0.55999 0.56504 0.13674 1.00000
  Si9 Si 0.56504 0.55999 0.63674 1.00000
  Si10 Si 0.55999 0.56504 0.36326 1.00000
  Si11 Si 0.88710 0.28062 0.75000 1.00000
  Si12 Si 0.28062 0.88710 0.25000 1.00000
  O1 O 0.04652 0.21832 0.95815 1.00000
  O2 O 0.21832 0.04652 0.04185 1.00000
  O3 O 0.04652 0.21832 0.54185 1.00000
  O4 O 0.21832 0.04652 0.45815 1.00000
  O5 O 0.09196 0.46329 0.97101 1.00000
  O6 O 0.46329 0.09196 0.02899 1.00000
  O7 O 0.09196 0.46329 0.52899 1.00000
  O8 O 0.46329 0.09196 0.47101 1.00000
  O9 O 0.55413 0.55954 0.75000 1.00000
  O10 O 0.55954 0.55413 0.25000 1.00000
  O11 O 0.80390 0.12992 0.83582 1.00000
  O12 O 0.12992 0.80390 0.16418 1.00000
  O13 O 0.80390 0.12992 0.66418 1.00000
  O14 O 0.12992 0.80390 0.33582 1.00000
  O15 O 0.20055 0.68553 0.25000 1.00000
  O16 O 0.68553 0.20055 0.75000 1.00000
  O17 O 0.33434 0.27799 0.89729 1.00000
  O18 O 0.27799 0.33434 0.10271 1.00000
  O19 O 0.33434 0.27799 0.60271 1.00000
  O20 O 0.27799 0.33434 0.39729 1.00000
  O21 O 0.63786 0.97257 0.00081 1.00000
  O22 O 0.97257 0.63786 0.99919 1.00000
  O23 O 0.63786 0.97257 0.49919 1.00000
  O24 O 0.97257 0.63786 0.50081 1.00000
  O25 O 0.25454 0.55232 0.16053 1.00000
  O26 O 0.55232 0.25454 0.83947 1.00000
  O27 O 0.25454 0.55232 0.33947 1.00000
  O28 O 0.55232 0.25454 0.66053 1.00000
  O29 O 0.71991 0.81661 0.10748 1.00000
  O30 O 0.81661 0.71991 0.89252 1.00000
  O31 O 0.71991 0.81661 0.39252 1.00000
  O32 O 0.81661 0.71991 0.60748 1.00000
  O33 O 0.65272 0.99978 0.25000 1.00000
  O34 O 0.99978 0.65272 0.75000 1.00000
  O35 O 0.58454 0.69461 0.91106 1.00000
  O36 O 0.69461 0.58454 0.08894 1.00000
  O37 O 0.58454 0.69461 0.58894 1.00000
  O38 O 0.69461 0.58454 0.41106 1.00000
  O39 O 0.16636 0.57006 0.75000 1.00000
  O40 O 0.57006 0.16636 0.25000 1.00000

获取直接链接