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TaSe3Br

Alexandria ALEX

Alex-ID: agm003716640 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式
TaSe3Br
Alex-ID
agm003716640
元素数
3
位点数
10
空间群
C2/m (#12)
晶系
monoclinic
体积
384.00
ų
晶胞参数 a
4.8366
Å
晶胞参数 b
8.1381
Å
晶胞参数 c
11.3886
Å
α 角
115.02
°
β 角
90.02
°
γ 角
107.18
°

组成

元素组成（原子分数）
组成信息
化学式
TaSe3Br
Ta
2.00 · 20.0%
Se
6.00 · 60.0%
Br
2.00 · 20.0%

能量与稳定性

凸包上方能量
0.2857
eV/atom
形成能
-0.3727
eV/atom
校正后总能量
-51.7220
eV
原始总能量
-51.7220
eV

电子结构

间接带隙
1.5612
eV
直接带隙
1.5739
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

ABC3_7200_spg12

分解产物

TaSe3 Ta3(Se4Br3)2 Ta2Se8Br

计算时间

2022-04-17 22:02:08.474821

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: agm003716640).

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 agm003716640
data_agm003716640
_cell_length_a     4.83664
_cell_length_b     8.13807
_cell_length_c     11.38856
_cell_angle_alpha  115.01749
_cell_angle_beta   90.01889
_cell_angle_gamma  107.18247
_cell_volume       383.99503
_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 0.15382 0.30715 0.85078 1.00000
  Ta2 Ta 0.84618 0.69285 0.14922 1.00000
  Se1 Se 0.11201 0.22215 0.61450 1.00000
  Se2 Se 0.72200 0.44401 0.89401 1.00000
  Se3 Se 0.99999 0.00221 0.17601 1.00000
  Se4 Se 0.88799 0.77785 0.38550 1.00000
  Se5 Se 0.00001 0.99779 0.82399 1.00000
  Se6 Se 0.27800 0.55599 0.10599 1.00000
  Br1 Br 0.27728 0.55478 0.66794 1.00000
  Br2 Br 0.72272 0.44522 0.33206 1.00000
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