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Tc2AgBr8

Alexandria ALEX

Alex-ID: agm005995215 · 空间群: C2/m (#12)

基础信息

化学式
Tc2AgBr8
Alex-ID
agm005995215
元素数
3
位点数
11
空间群
C2/m (#12)
晶系
monoclinic
体积
357.03
ų
晶胞参数 a
6.8219
Å
晶胞参数 b
7.4551
Å
晶胞参数 c
8.6610
Å
α 角
125.74
°
β 角
89.88
°
γ 角
92.48
°

组成

元素组成(原子分数)
组成信息
化学式
Tc2AgBr8
Br
8.00 · 72.7%
Tc
2.00 · 18.2%
Ag
1.00 · 9.1%

能量与稳定性

凸包上方能量
0.1076
eV/atom
形成能
-0.2504
eV/atom
校正后总能量
-39.7207
eV
原始总能量
-39.7207
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0700
eV
费米能级态密度
3.0565
总磁矩
2.9952
μB

其他信息

原型 ID

AB2C8_545_spg12

分解产物

TcBr4 AgBr TcBr3

计算时间

2023-10-09 13:46:03.009686

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: agm005995215).

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 agm005995215
data_agm005995215
_cell_length_a     6.82192
_cell_length_b     7.45512
_cell_length_c     8.66101
_cell_angle_alpha  125.74483
_cell_angle_beta   89.87851
_cell_angle_gamma  92.47979
_cell_volume       357.02757
_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 0.20526 0.75742 0.37507 1.00000
  Br2 Br 0.79474 0.24258 0.62489 1.00000
  Br3 Br 0.76070 0.83112 0.13852 1.00000
  Br4 Br 0.23556 0.17616 0.31091 1.00000
  Br5 Br 0.24910 0.56572 0.78626 1.00000
  Br6 Br 0.23930 0.16889 0.86146 1.00000
  Br7 Br 0.76444 0.82383 0.68907 1.00000
  Br8 Br 0.75090 0.43428 0.21373 1.00000
  Tc1 Tc 0.14570 0.16080 0.58076 1.00000
  Tc2 Tc 0.85430 0.83920 0.41923 1.00000
  Ag1 Ag 0.00000 0.00000 1.00000 1.00000
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