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KTiCuBr6

Alexandria ALEX

Alex-ID: agm005092467 · 空间群: C2 (#5)

基础信息

化学式
KTiCuBr6
Alex-ID
agm005092467
元素数
4
位点数
9
空间群
C2 (#5)
晶系
monoclinic
体积
299.30
ų
晶胞参数 a
7.1564
Å
晶胞参数 b
7.1562
Å
晶胞参数 c
7.1902
Å
α 角
93.28
°
β 角
86.72
°
γ 角
55.00
°

组成

元素组成(原子分数)
组成信息
化学式
KTiCuBr6
K
1.00 · 11.1%
Ti
1.00 · 11.1%
Cu
1.00 · 11.1%
Br
6.00 · 66.7%

能量与稳定性

凸包上方能量
0.0512
eV/atom
形成能
-1.0624
eV/atom
校正后总能量
-32.7555
eV
原始总能量
-32.7555
eV

电子结构

间接带隙
0.5883
eV
直接带隙
0.5931
eV
费米能级态密度
-0.6326
总磁矩
0.0797
μB

其他信息

原型 ID

ABCD6_145_spg5

分解产物

K2TiBr6 TiBr4 CuBr

计算时间

2022-12-22 04:25:42.804789

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: agm005092467).

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 agm005092467
data_agm005092467
_cell_length_a     7.15644
_cell_length_b     7.15625
_cell_length_c     7.19020
_cell_angle_alpha  93.27842
_cell_angle_beta   86.72125
_cell_angle_gamma  54.99527
_cell_volume       299.29913
_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 0.02738 0.02736 0.99995 1.00000
  Ti1 Ti 0.34180 0.34196 0.49989 1.00000
  Cu1 Cu 0.62450 0.62438 0.50020 1.00000
  Br1 Br 0.99878 0.39896 0.32449 1.00000
  Br2 Br 0.39889 0.99888 0.67550 1.00000
  Br3 Br 0.64681 0.31912 0.68026 1.00000
  Br4 Br 0.04279 0.59968 0.75987 1.00000
  Br5 Br 0.31919 0.64687 0.31970 1.00000
  Br6 Br 0.59962 0.04283 0.24004 1.00000
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