导航

HEAS Data Platform · 材料科学计算数据库

TaBr3

Alexandria ALEX

Alex-ID: agm002201725 · 空间群: C2/m (#12)

基础信息

化学式
TaBr3
Alex-ID
agm002201725
元素数
2
位点数
8
空间群
C2/m (#12)
晶系
monoclinic
体积
246.46
ų
晶胞参数 a
6.1882
Å
晶胞参数 b
6.1882
Å
晶胞参数 c
7.3452
Å
α 角
97.44
°
β 角
97.44
°
γ 角
115.42
°

组成

元素组成(原子分数)
组成信息
化学式
TaBr3
Br
6.00 · 75.0%
Ta
2.00 · 25.0%

能量与稳定性

凸包上方能量
0.1267
eV/atom
形成能
-0.7661
eV/atom
校正后总能量
-39.8711
eV
原始总能量
-39.8711
eV

电子结构

间接带隙
0.2644
eV
直接带隙
0.2711
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

AB3_33_spg12

分解产物

Ta2Br5 TaBr5

计算时间

2018-11-19 08:45:41

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: agm002201725).

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 agm002201725
data_agm002201725
_cell_length_a     6.18820
_cell_length_b     6.18823
_cell_length_c     7.34518
_cell_angle_alpha  97.44086
_cell_angle_beta   97.44098
_cell_angle_gamma  115.42336
_cell_volume       246.45919
_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
  Br1 Br 0.89534 0.55875 0.19821 1.00000
  Br2 Br 0.55877 0.89534 0.19820 1.00000
  Br3 Br 0.76214 0.76214 0.73486 1.00000
  Br4 Br 0.23786 0.23786 0.26514 1.00000
  Br5 Br 0.44123 0.10466 0.80180 1.00000
  Br6 Br 0.10466 0.44125 0.80179 1.00000
  Ta1 Ta 0.87173 0.12827 0.99999 1.00000
  Ta2 Ta 0.12827 0.87173 0.00001 1.00000
获取直接链接