KCaLa(BO3)2

Alexandria ALEX

Alex-ID: agm010909018 · 空间群: R-3 (#148)

Alexandria Database API

基础信息

化学式

KCaLa(BO3)2

Alex-ID

agm010909018

元素数

位点数

空间群

R-3 (#148)

晶系

trigonal

体积

308.97

Å³

晶胞参数 a

12.8267

晶胞参数 b

12.8267

晶胞参数 c

12.8267

α 角

24.09

β 角

24.09

γ 角

24.09

组成

元素组成（原子分数）

组成信息

化学式

KCaLa(BO3)2

2.00 · 9.1%

4.00 · 18.2%

12.00 · 54.5%

能量与稳定性

凸包上方能量

0.0485

eV/atom

形成能

-3.1505

eV/atom

校正后总能量

-171.5816

原始总能量

-163.1542

电子结构

间接带隙

3.5040

直接带隙

3.5040

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

ABCD2E6_22_spg148

分解产物

LaBO3 Ca4LaB3O10 K2La2B2O7 KBO2

计算时间

2024-05-11 16:01:23.934015

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: agm010909018).

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 agm010909018
data_agm010909018
_cell_length_a     12.82669
_cell_length_b     12.82669
_cell_length_c     12.82669
_cell_angle_alpha  24.09012
_cell_angle_beta   24.09012
_cell_angle_gamma  24.09012
_cell_volume       308.96623
_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 0.39719 0.39719 0.39719 1.00000
  K2 K 0.60281 0.60281 0.60281 1.00000
  Ca1 Ca 0.09557 0.09557 0.09557 1.00000
  Ca2 Ca 0.90443 0.90443 0.90443 1.00000
  La1 La 0.00000 0.00000 0.00000 1.00000
  La2 La 0.50000 0.50000 0.50000 1.00000
  B1 B 0.71231 0.71231 0.71231 1.00000
  B2 B 0.28769 0.28769 0.28769 1.00000
  B3 B 0.79257 0.79257 0.79257 1.00000
  B4 B 0.20743 0.20743 0.20743 1.00000
  O1 O 0.85370 0.41244 0.86987 1.00000
  O2 O 0.41244 0.86987 0.85370 1.00000
  O3 O 0.86987 0.85370 0.41244 1.00000
  O4 O 0.14630 0.58756 0.13013 1.00000
  O5 O 0.58756 0.13013 0.14630 1.00000
  O6 O 0.13013 0.14630 0.58756 1.00000
  O7 O 0.77204 0.06392 0.54172 1.00000
  O8 O 0.06392 0.54172 0.77204 1.00000
  O9 O 0.54172 0.77204 0.06392 1.00000
  O10 O 0.22796 0.93608 0.45828 1.00000
  O11 O 0.93608 0.45828 0.22796 1.00000
  O12 O 0.45828 0.22796 0.93608 1.00000

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