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Ta5Br

Alexandria ALEX

Alex-ID: agm005481291 · 空间群: Amm2 (#38)

基础信息

化学式
Ta5Br
Alex-ID
agm005481291
元素数
2
位点数
6
空间群
Amm2 (#38)
晶系
orthorhombic
体积
112.00
ų
晶胞参数 a
7.4042
Å
晶胞参数 b
7.4042
Å
晶胞参数 c
4.6653
Å
α 角
90.00
°
β 角
90.00
°
γ 角
154.03
°

组成

元素组成(原子分数)
组成信息
化学式
Ta5Br
Ta
5.00 · 83.3%
Br
1.00 · 16.7%

能量与稳定性

凸包上方能量
0.5928
eV/atom
形成能
0.3860
eV/atom
校正后总能量
-58.6201
eV
原始总能量
-58.6201
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0405
eV
费米能级态密度
5.0143
总磁矩
0.0001
μB

其他信息

原型 ID

AB5_340_spg38

分解产物

Ta3Br7 Ta

计算时间

2023-03-19 06:19:22.158040

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: agm005481291).

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 agm005481291
data_agm005481291
_cell_length_a     7.40424
_cell_length_b     7.40424
_cell_length_c     4.66525
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  154.02969
_cell_volume       111.99964
_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 0.30039 0.69961 0.00000 1.00000
  Ta2 Ta 0.64524 0.35476 0.00000 1.00000
  Ta3 Ta 0.45809 0.54191 0.50000 1.00000
  Ta4 Ta 0.79821 0.20179 0.50000 1.00000
  Ta5 Ta 0.13687 0.86313 0.50000 1.00000
  Br1 Br 0.99453 0.00547 0.00000 1.00000
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