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TiAs2Br

Alexandria ALEX

Alex-ID: agm002898024 · 空间群: I-42d (#122)

基础信息

化学式
TiAs2Br
Alex-ID
agm002898024
元素数
3
位点数
8
空间群
I-42d (#122)
晶系
tetragonal
体积
172.41
ų
晶胞参数 a
4.0235
Å
晶胞参数 b
4.0235
Å
晶胞参数 c
11.0237
Å
α 角
79.48
°
β 角
79.48
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
TiAs2Br
As
4.00 · 50.0%
Br
2.00 · 25.0%
Ti
2.00 · 25.0%

能量与稳定性

凸包上方能量
0.7250
eV/atom
形成能
-0.0104
eV/atom
校正后总能量
-37.8173
eV
原始总能量
-37.8172
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0024
eV
费米能级态密度
6.7737
总磁矩
2.0207
μB

其他信息

原型 ID

ABC2_234_spg122

分解产物

TiAs2 TiBr4 As

计算时间

2016-03-14 15:27:45

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: agm002898024).

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 agm002898024
data_agm002898024
_cell_length_a     4.02352
_cell_length_b     4.02352
_cell_length_c     11.02372
_cell_angle_alpha  79.48496
_cell_angle_beta   79.48496
_cell_angle_gamma  90.00000
_cell_volume       172.41359
_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
  As1 As 0.55794 0.12500 0.25000 1.00000
  As2 As 0.19206 0.62500 0.25000 1.00000
  As3 As 0.37500 0.44206 0.75000 1.00000
  As4 As 0.87500 0.80794 0.75000 1.00000
  Br1 Br 0.00000 0.00000 0.00000 1.00000
  Br2 Br 0.75000 0.25000 0.50000 1.00000
  Ti1 Ti 0.50000 0.50000 0.00000 1.00000
  Ti2 Ti 0.25000 0.75000 0.50000 1.00000
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