KCaEr(BO3)2

Alexandria ALEX

Alex-ID: agm010892599 · 空间群: R-3 (#148)

Alexandria Database API

基础信息

化学式

KCaEr(BO3)2

Alex-ID

agm010892599

元素数

位点数

空间群

R-3 (#148)

晶系

trigonal

体积

282.51

Å³

晶胞参数 a

12.0636

晶胞参数 b

12.0636

晶胞参数 c

12.0636

α 角

25.32

β 角

25.32

γ 角

25.32

组成

元素组成（原子分数）

组成信息

化学式

KCaEr(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

0.0300

eV/atom

形成能

-3.1932

eV/atom

校正后总能量

-171.7933

原始总能量

-163.3658

电子结构

间接带隙

3.9656

直接带隙

3.9656

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

K3Er2(BO3)3 KBO2 Ca4ErB3O10 ErBO3

计算时间

2024-05-06 22:24:36.211395

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: agm010892599).

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 agm010892599
data_agm010892599
_cell_length_a     12.06364
_cell_length_b     12.06364
_cell_length_c     12.06364
_cell_angle_alpha  25.31507
_cell_angle_beta   25.31507
_cell_angle_gamma  25.31507
_cell_volume       282.51128
_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 0.60673 0.60673 0.60673 1.00000
  K2 K 0.39327 0.39327 0.39327 1.00000
  Ca1 Ca 0.90247 0.90247 0.90247 1.00000
  Ca2 Ca 0.09753 0.09753 0.09753 1.00000
  Er1 Er 0.00000 0.00000 0.00000 1.00000
  Er2 Er 0.50000 0.50000 0.50000 1.00000
  B1 B 0.29089 0.29089 0.29089 1.00000
  B2 B 0.70911 0.70911 0.70911 1.00000
  B3 B 0.20516 0.20516 0.20516 1.00000
  B4 B 0.79484 0.79484 0.79484 1.00000
  O1 O 0.14408 0.13471 0.59413 1.00000
  O2 O 0.59413 0.14408 0.13471 1.00000
  O3 O 0.13471 0.59413 0.14408 1.00000
  O4 O 0.85592 0.86529 0.40587 1.00000
  O5 O 0.40587 0.85592 0.86529 1.00000
  O6 O 0.86529 0.40587 0.85592 1.00000
  O7 O 0.25081 0.44455 0.92110 1.00000
  O8 O 0.92110 0.25081 0.44455 1.00000
  O9 O 0.44455 0.92110 0.25081 1.00000
  O10 O 0.74919 0.55545 0.07890 1.00000
  O11 O 0.07890 0.74919 0.55545 1.00000
  O12 O 0.55545 0.07890 0.74919 1.00000

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