KBaHo(BO2)6

Alexandria ALEX

Alex-ID: agm011047481 · 空间群: R3 (#146)

Alexandria Database API

基础信息

化学式

KBaHo(BO2)6

Alex-ID

agm011047481

元素数

位点数

空间群

R3 (#146)

晶系

trigonal

体积

274.06

Å³

晶胞参数 a

7.3135

晶胞参数 b

7.3135

晶胞参数 c

7.3135

α 角

59.60

β 角

59.60

γ 角

59.60

组成

元素组成（原子分数）

组成信息

化学式

KBaHo(BO2)6

1.00 · 4.8%

6.00 · 28.6%

12.00 · 57.1%

能量与稳定性

凸包上方能量

0.0162

eV/atom

形成能

-3.0821

eV/atom

校正后总能量

-171.8908

原始总能量

-163.4633

电子结构

间接带隙

5.1494

直接带隙

5.1885

费米能级态密度

0.0000

总磁矩

0.0001

μB

其他信息

原型 ID

ABCD6E12_0_spg146

分解产物

KBaB5O9 HoBO3

计算时间

2024-07-20 09:37:41.151764

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: agm011047481).

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 agm011047481
data_agm011047481
_cell_length_a     7.31345
_cell_length_b     7.31345
_cell_length_c     7.31345
_cell_angle_alpha  59.59625
_cell_angle_beta   59.59625
_cell_angle_gamma  59.59625
_cell_volume       274.06165
_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 0.78705 0.78705 0.78705 1.00000
  Ba1 Ba 0.20581 0.20581 0.20581 1.00000
  Ho1 Ho 0.99739 0.99739 0.99739 1.00000
  B1 B 0.36967 0.63191 0.75517 1.00000
  B2 B 0.75517 0.36967 0.63191 1.00000
  B3 B 0.63191 0.75517 0.36967 1.00000
  B4 B 0.63359 0.35783 0.25411 1.00000
  B5 B 0.25411 0.63359 0.35783 1.00000
  B6 B 0.35783 0.25411 0.63359 1.00000
  O1 O 0.92058 0.17389 0.67194 1.00000
  O2 O 0.67194 0.92058 0.17389 1.00000
  O3 O 0.17389 0.67194 0.92058 1.00000
  O4 O 0.10070 0.83678 0.30494 1.00000
  O5 O 0.30494 0.10070 0.83678 1.00000
  O6 O 0.83678 0.30494 0.10070 1.00000
  O7 O 0.41900 0.79367 0.53935 1.00000
  O8 O 0.53935 0.41900 0.79367 1.00000
  O9 O 0.79367 0.53935 0.41900 1.00000
  O10 O 0.57234 0.20274 0.47154 1.00000
  O11 O 0.47154 0.57234 0.20274 1.00000
  O12 O 0.20274 0.47154 0.57234 1.00000

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