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Th4Tc2Br5

Alexandria ALEX

Alex-ID: agm005684558 · 空间群: Immm (#71)

基础信息

化学式
Th4Tc2Br5
Alex-ID
agm005684558
元素数
3
位点数
11
空间群
Immm (#71)
晶系
orthorhombic
体积
321.38
ų
晶胞参数 a
3.8074
Å
晶胞参数 b
8.9119
Å
晶胞参数 c
10.6390
Å
α 角
114.76
°
β 角
100.31
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Th4Tc2Br5
Th
4.00 · 36.4%
Tc
2.00 · 18.2%
Br
5.00 · 45.5%

能量与稳定性

凸包上方能量
0.2977
eV/atom
形成能
-0.7710
eV/atom
校正后总能量
-67.2668
eV
原始总能量
-67.2668
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
4.7333
总磁矩
0.0000
μB

其他信息

原型 ID

A2B4C5_4_spg71

分解产物

ThTcBr Th7Tc3 ThBr2

计算时间

2023-06-21 10:29:36.323995

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: agm005684558).

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 agm005684558
data_agm005684558
_cell_length_a     3.80742
_cell_length_b     8.91187
_cell_length_c     10.63905
_cell_angle_alpha  114.76063
_cell_angle_beta   100.30783
_cell_angle_gamma  90.00000
_cell_volume       321.38043
_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
  Th1 Th 0.69159 0.69159 0.38319 1.00000
  Th2 Th 1.00000 0.29036 1.00000 1.00000
  Th3 Th 0.30841 0.30841 0.61681 1.00000
  Th4 Th 0.00000 0.70964 0.00000 1.00000
  Tc1 Tc 0.56705 0.56704 0.13409 1.00000
  Tc2 Tc 0.43295 0.43296 0.86591 1.00000
  Br1 Br 0.17212 0.37747 0.34424 1.00000
  Br2 Br 0.82788 0.62253 0.65576 1.00000
  Br3 Br 0.17212 0.96677 0.34424 1.00000
  Br4 Br 0.50000 0.00000 0.00000 1.00000
  Br5 Br 0.82788 0.03323 0.65576 1.00000
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