KBaV(BO3)2

Alexandria ALEX

Alex-ID: agm010894397 · 空间群: R-3m (#166)

Alexandria Database API

基础信息

化学式

KBaV(BO3)2

Alex-ID

agm010894397

元素数

位点数

空间群

R-3m (#166)

晶系

trigonal

体积

279.93

Å³

晶胞参数 a

11.9051

晶胞参数 b

11.9051

晶胞参数 c

11.9051

α 角

25.73

β 角

25.73

γ 角

25.73

组成

元素组成（原子分数）

组成信息

化学式

KBaV(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

0.0329

eV/atom

形成能

-2.7839

eV/atom

校正后总能量

-171.7408

原始总能量

-159.9493

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

3.6584

总磁矩

4.0000

μB

其他信息

原型 ID

ABCD2E6_22_spg148

分解产物

V2O3 Ba2B2O5 KBO2

计算时间

2024-05-01 23:02:06.923110

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: agm010894397).

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 agm010894397
data_agm010894397
_cell_length_a     11.90510
_cell_length_b     11.90510
_cell_length_c     11.90510
_cell_angle_alpha  25.72527
_cell_angle_beta   25.72527
_cell_angle_gamma  25.72527
_cell_volume       279.93139
_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 0.38412 0.38412 0.38412 1.00000
  K2 K 0.61588 0.61588 0.61588 1.00000
  Ba1 Ba 0.10321 0.10321 0.10321 1.00000
  Ba2 Ba 0.89679 0.89679 0.89679 1.00000
  V1 V 0.00000 0.00000 0.00000 1.00000
  V2 V 0.50000 0.50000 0.50000 1.00000
  B1 B 0.70214 0.70214 0.70214 1.00000
  B2 B 0.29786 0.29786 0.29786 1.00000
  B3 B 0.79886 0.79886 0.79886 1.00000
  B4 B 0.20114 0.20114 0.20114 1.00000
  O1 O 0.85446 0.39940 0.85446 1.00000
  O2 O 0.39940 0.85446 0.85446 1.00000
  O3 O 0.85446 0.85446 0.39940 1.00000
  O4 O 0.14554 0.60060 0.14554 1.00000
  O5 O 0.60060 0.14554 0.14554 1.00000
  O6 O 0.14554 0.14554 0.60060 1.00000
  O7 O 0.64644 0.10080 0.64644 1.00000
  O8 O 0.10080 0.64644 0.64644 1.00000
  O9 O 0.64644 0.64644 0.10080 1.00000
  O10 O 0.35356 0.89920 0.35356 1.00000
  O11 O 0.89920 0.35356 0.35356 1.00000
  O12 O 0.35356 0.35356 0.89920 1.00000

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