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K2TlTcBr8

Alexandria ALEX

Alex-ID: agm004908588 · 空间群: P2/m (#10)

Alexandria Database API

基础信息

化学式
K2TlTcBr8
Alex-ID
agm004908588
元素数
4
位点数
12
空间群
P2/m (#10)
晶系
monoclinic
体积
454.12
ų
晶胞参数 a
6.4559
Å
晶胞参数 b
10.6736
Å
晶胞参数 c
8.7671
Å
α 角
90.10
°
β 角
89.73
°
γ 角
131.26
°

组成

元素组成（原子分数）
组成信息
化学式
K2TlTcBr8
K
2.00 · 16.7%
Tl
1.00 · 8.3%
Tc
1.00 · 8.3%
Br
8.00 · 66.7%

能量与稳定性

凸包上方能量
0.0682
eV/atom
形成能
-0.8687
eV/atom
校正后总能量
-38.7441
eV
原始总能量
-38.7441
eV

电子结构

间接带隙
0.1289
eV
直接带隙
0.4144
eV
费米能级态密度
1.4301
总磁矩
2.0351
μB

其他信息

原型 ID

ABC2D8_796_spg10

分解产物

Tl2TcBr6 KTlBr4 K2TcBr6

计算时间

2023-01-01 22:25:56.498736

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: agm004908588).

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 agm004908588
data_agm004908588
_cell_length_a     6.45590
_cell_length_b     10.67363
_cell_length_c     8.76711
_cell_angle_alpha  90.10098
_cell_angle_beta   89.72718
_cell_angle_gamma  131.26049
_cell_volume       454.12464
_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
  K1 K 0.50548 0.50082 0.74900 1.00000
  K2 K 0.49452 0.49918 0.25100 1.00000
  Tl1 Tl 0.00000 0.00000 0.50000 1.00000
  Tc1 Tc 0.00000 0.00000 0.00000 1.00000
  Br1 Br 0.10901 0.88373 0.20526 1.00000
  Br2 Br 0.49834 0.73289 0.99921 1.00000
  Br3 Br 0.88599 0.11355 0.20653 1.00000
  Br4 Br 0.89099 0.11627 0.79474 1.00000
  Br5 Br 0.50166 0.26711 0.00079 1.00000
  Br6 Br 0.11401 0.88645 0.79347 1.00000
  Br7 Br 0.42935 0.69550 0.50245 1.00000
  Br8 Br 0.57065 0.30450 0.49755 1.00000
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