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Ta(BO)2

Alexandria ALEX

Alex-ID: agm005248734 · 空间群: I4_1/amd (#141)

基础信息

化学式
Ta(BO)2
Alex-ID
agm005248734
元素数
3
位点数
20
空间群
I4_1/amd (#141)
晶系
tetragonal
体积
342.79
ų
晶胞参数 a
9.1696
Å
晶胞参数 b
9.1696
Å
晶胞参数 c
9.1696
Å
α 角
137.90
°
β 角
137.90
°
γ 角
61.06
°

组成

元素组成(原子分数)
组成信息
化学式
Ta(BO)2
Ta
4.00 · 20.0%
B
8.00 · 40.0%
O
8.00 · 40.0%

能量与稳定性

凸包上方能量
1.0630
eV/atom
形成能
-1.0958
eV/atom
校正后总能量
-162.4118
eV
原始总能量
-156.7934
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0034
eV
费米能级态密度
8.3213
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C2_1261_spg141

分解产物

TaBO4 B2O3 TaB

计算时间

2023-05-08 00:14:31.130251

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: agm005248734).

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 agm005248734
data_agm005248734
_cell_length_a     9.16964
_cell_length_b     9.16964
_cell_length_c     9.16964
_cell_angle_alpha  137.89504
_cell_angle_beta   137.89504
_cell_angle_gamma  61.06379
_cell_volume       342.78574
_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
  Ta1 Ta 0.87500 0.62500 0.75000 1.00000
  Ta2 Ta 0.87500 0.12500 0.25000 1.00000
  Ta3 Ta 0.37500 0.12500 0.25000 1.00000
  Ta4 Ta 0.87500 0.12500 0.75000 1.00000
  B1 B 0.07562 0.30281 0.22719 1.00000
  B2 B 0.07562 0.84843 0.77281 1.00000
  B3 B 0.05281 0.32562 0.72719 1.00000
  B4 B 0.67438 0.40157 0.72719 1.00000
  B5 B 0.67438 0.94719 0.27281 1.00000
  B6 B 0.59843 0.32562 0.27281 1.00000
  B7 B 0.69719 0.92438 0.77281 1.00000
  B8 B 0.15157 0.92438 0.22719 1.00000
  O1 O 0.99929 0.29903 0.29974 1.00000
  O2 O 0.99929 0.69955 0.70026 1.00000
  O3 O 0.04903 0.24929 0.79974 1.00000
  O4 O 0.75071 0.55045 0.79974 1.00000
  O5 O 0.75071 0.95097 0.20026 1.00000
  O6 O 0.44955 0.24929 0.20026 1.00000
  O7 O 0.70097 0.00071 0.70026 1.00000
  O8 O 0.30045 0.00071 0.29974 1.00000
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