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Ba6TbIn(BO3)6

Alexandria ALEX

Alex-ID: agm010835152 · 空间群: R-3 (#148)

Alexandria Database API

基础信息

化学式
Ba6TbIn(BO3)6
Alex-ID
agm010835152
元素数
5
位点数
32
空间群
R-3 (#148)
晶系
trigonal
体积
469.81
ų
晶胞参数 a
8.1816
Å
晶胞参数 b
8.1816
Å
晶胞参数 c
8.1816
Å
α 角
105.84
°
β 角
105.84
°
γ 角
105.84
°

组成

元素组成（原子分数）
组成信息
化学式
Ba6TbIn(BO3)6
Ba
6.00 · 18.8%
Tb
1.00 · 3.1%
In
1.00 · 3.1%
B
6.00 · 18.8%
O
18.00 · 56.3%

能量与稳定性

凸包上方能量
0.0000
eV/atom
形成能
-3.1457
eV/atom
校正后总能量
-248.8810
eV
原始总能量
-236.2398
eV

电子结构

间接带隙
3.9528
eV
直接带隙
4.0137
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

ABC6D6E18_2_spg148

分解产物

Ba6TbIn(BO3)6

计算时间

2024-12-18 05:00:38

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: agm010835152).

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 agm010835152
data_agm010835152
_cell_length_a     8.18159
_cell_length_b     8.18159
_cell_length_c     8.18159
_cell_angle_alpha  105.83741
_cell_angle_beta   105.83741
_cell_angle_gamma  105.83741
_cell_volume       469.81430
_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
  Ba1 Ba 0.65426 0.26675 0.16465 1.00000
  Ba2 Ba 0.16465 0.65426 0.26675 1.00000
  Ba3 Ba 0.26675 0.16465 0.65426 1.00000
  Ba4 Ba 0.34574 0.73325 0.83535 1.00000
  Ba5 Ba 0.83535 0.34574 0.73325 1.00000
  Ba6 Ba 0.73325 0.83535 0.34574 1.00000
  Tb1 Tb 0.00000 0.00000 0.00000 1.00000
  In1 In 0.50000 0.50000 0.50000 1.00000
  B1 B 0.62589 0.95096 0.70644 1.00000
  B2 B 0.70644 0.62589 0.95096 1.00000
  B3 B 0.95096 0.70644 0.62589 1.00000
  B4 B 0.29356 0.37411 0.04904 1.00000
  B5 B 0.04904 0.29356 0.37411 1.00000
  B6 B 0.37411 0.04904 0.29356 1.00000
  O1 O 0.57136 0.50249 0.77981 1.00000
  O2 O 0.77981 0.57136 0.50249 1.00000
  O3 O 0.18792 0.99311 0.26571 1.00000
  O4 O 0.99311 0.26571 0.18792 1.00000
  O5 O 0.26571 0.18792 0.99311 1.00000
  O6 O 0.73429 0.81208 0.00689 1.00000
  O7 O 0.81208 0.00689 0.73429 1.00000
  O8 O 0.00689 0.73429 0.81208 1.00000
  O9 O 0.44133 0.93388 0.19930 1.00000
  O10 O 0.93388 0.19930 0.44133 1.00000
  O11 O 0.19930 0.44133 0.93388 1.00000
  O12 O 0.55867 0.06612 0.80070 1.00000
  O13 O 0.06612 0.80070 0.55867 1.00000
  O14 O 0.80070 0.55867 0.06612 1.00000
  O15 O 0.49751 0.22019 0.42864 1.00000
  O16 O 0.22019 0.42864 0.49751 1.00000
  O17 O 0.42864 0.49751 0.22019 1.00000
  O18 O 0.50249 0.77981 0.57136 1.00000
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