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KTiTlBr6

Alexandria ALEX

Alex-ID: agm005075271 · 空间群: P312 (#149)

基础信息

化学式
KTiTlBr6
Alex-ID
agm005075271
元素数
4
位点数
9
空间群
P312 (#149)
晶系
trigonal
体积
341.71
ų
晶胞参数 a
7.7561
Å
晶胞参数 b
7.7561
Å
晶胞参数 c
6.5756
Å
α 角
90.02
°
β 角
89.98
°
γ 角
59.75
°

组成

元素组成(原子分数)
组成信息
化学式
KTiTlBr6
K
1.00 · 11.1%
Ti
1.00 · 11.1%
Tl
1.00 · 11.1%
Br
6.00 · 66.7%

能量与稳定性

凸包上方能量
0.0470
eV/atom
形成能
-1.2014
eV/atom
校正后总能量
-32.2135
eV
原始总能量
-32.2135
eV

电子结构

间接带隙
1.4544
eV
直接带隙
1.5102
eV
费米能级态密度
0.0000
总磁矩
0.0001
μB

其他信息

原型 ID

ABCD6_14_spg149

分解产物

KTlBr2 TiBr4

计算时间

2022-12-15 22:43:55.989063

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: agm005075271).

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 agm005075271
data_agm005075271
_cell_length_a     7.75607
_cell_length_b     7.75605
_cell_length_c     6.57559
_cell_angle_alpha  90.01982
_cell_angle_beta   89.97882
_cell_angle_gamma  59.75265
_cell_volume       341.71174
_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 0.66595 0.66598 0.49999 1.00000
  Ti1 Ti 0.33329 0.33332 0.49999 1.00000
  Tl1 Tl 0.99975 0.99977 0.99999 1.00000
  Br1 Br 0.06920 0.33136 0.27409 1.00000
  Br2 Br 0.33134 0.06922 0.72589 1.00000
  Br3 Br 0.59986 0.33149 0.72559 1.00000
  Br4 Br 0.06708 0.60187 0.72433 1.00000
  Br5 Br 0.33146 0.59991 0.27439 1.00000
  Br6 Br 0.60184 0.06712 0.27565 1.00000
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