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Ta(NbB2)2

Alexandria ALEX

Alex-ID: agm044561265 · 空间群: Immm (#71)

基础信息

化学式
Ta(NbB2)2
Alex-ID
agm044561265
元素数
3
位点数
7
空间群
Immm (#71)
晶系
orthorhombic
体积
73.87
ų
晶胞参数 a
7.4252
Å
晶胞参数 b
7.4252
Å
晶胞参数 c
7.4252
Å
α 角
155.46
°
β 角
154.21
°
γ 角
35.89
°

组成

元素组成(原子分数)
组成信息
化学式
Ta(NbB2)2
Ta
1.00 · 14.3%
Nb
2.00 · 28.6%
B
4.00 · 57.1%

能量与稳定性

凸包上方能量
0.0113
eV/atom
形成能
-0.7675
eV/atom
校正后总能量
-64.0742
eV
原始总能量
-64.0742
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
2.4139
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C4_169_spg71

分解产物

Ta2NbB4 Nb3B4

计算时间

2025-04-17 14:02:07

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: agm044561265).

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 agm044561265
data_agm044561265
_cell_length_a     7.42524
_cell_length_b     7.42524
_cell_length_c     7.42524
_cell_angle_alpha  155.46316
_cell_angle_beta   154.21060
_cell_angle_gamma  35.89491
_cell_volume       73.87308
_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 0.00000 0.00000 0.00000 1.00000
  Nb1 Nb 0.81525 0.31525 0.50000 1.00000
  Nb2 Nb 0.18475 0.68475 0.50000 1.00000
  B1 B 0.63169 0.13169 0.50000 1.00000
  B2 B 0.36831 0.86831 0.50000 1.00000
  B3 B 0.56386 0.56386 0.00000 1.00000
  B4 B 0.43614 0.43614 0.00000 1.00000
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