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Ba2Y(BO3)2

Alexandria ALEX

Alex-ID: agm002199700 · 空间群: C2/m (#12)

基础信息

化学式
Ba2Y(BO3)2
Alex-ID
agm002199700
元素数
4
位点数
11
空间群
C2/m (#12)
晶系
monoclinic
体积
161.68
ų
晶胞参数 a
5.3011
Å
晶胞参数 b
5.5287
Å
晶胞参数 c
6.9227
Å
α 角
88.03
°
β 角
112.52
°
γ 角
118.65
°

组成

元素组成(原子分数)
组成信息
化学式
Ba2Y(BO3)2
Y
1.00 · 9.1%
B
2.00 · 18.2%
Ba
2.00 · 18.2%
O
6.00 · 54.5%

能量与稳定性

凸包上方能量
0.1385
eV/atom
形成能
-3.1237
eV/atom
校正后总能量
-87.7734
eV
原始总能量
-83.5597
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.1207
eV
费米能级态密度
2.0636
总磁矩
0.4931
μB

其他信息

原型 ID

AB2C2D6_0_spg12

分解产物

Ba3Y(BO3)3 Ba3(BO3)2 BaB6 Y2O3

计算时间

2018-07-14 10:52:42

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: agm002199700).

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
原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm002199700
data_agm002199700
_cell_length_a     5.30108
_cell_length_b     5.52874
_cell_length_c     6.92267
_cell_angle_alpha  88.02647
_cell_angle_beta   112.51614
_cell_angle_gamma  118.64660
_cell_volume       161.67584
_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
  Y1 Y 0.00000 0.00000 0.00000 1.00000
  B1 B 0.20861 0.64564 0.77156 1.00000
  B2 B 0.79139 0.35436 0.22844 1.00000
  Ba1 Ba 0.47521 0.26759 0.68283 1.00000
  Ba2 Ba 0.52479 0.73241 0.31717 1.00000
  O1 O 0.11817 0.38967 0.84671 1.00000
  O2 O 0.52903 0.23985 0.27901 1.00000
  O3 O 0.01025 0.76022 0.72097 1.00000
  O4 O 0.88184 0.61034 0.15328 1.00000
  O5 O 0.98976 0.23978 0.27903 1.00000
  O6 O 0.47096 0.76015 0.72099 1.00000
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