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K2TlCuI5

Alexandria ALEX

Alex-ID: agm005158221 · 空间群: Cmc2_1 (#36)

基础信息

化学式
K2TlCuI5
Alex-ID
agm005158221
元素数
4
位点数
18
空间群
Cmc2_1 (#36)
晶系
orthorhombic
体积
743.66
ų
晶胞参数 a
4.5614
Å
晶胞参数 b
11.1652
Å
晶胞参数 c
14.9164
Å
α 角
90.00
°
β 角
90.00
°
γ 角
101.79
°

组成

元素组成(原子分数)
组成信息
化学式
K2TlCuI5
K
4.00 · 22.2%
Tl
2.00 · 11.1%
Cu
2.00 · 11.1%
I
10.00 · 55.6%

能量与稳定性

凸包上方能量
0.0438
eV/atom
形成能
-0.8036
eV/atom
校正后总能量
-47.4280
eV
原始总能量
-47.4280
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
17.2545
总磁矩
-0.0008
μB

其他信息

原型 ID

ABC2D5_217_spg36

分解产物

KI3 KTlI2 KI Cu3I4

计算时间

2023-01-24 18:47:57.782204

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: agm005158221).

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 agm005158221
data_agm005158221
_cell_length_a     4.56139
_cell_length_b     11.16520
_cell_length_c     14.91643
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  101.78666
_cell_volume       743.65822
_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 0.88118 0.76236 0.84209 1.00000
  K2 K 0.11831 0.23661 0.69177 1.00000
  K3 K 0.11882 0.23764 0.34209 1.00000
  K4 K 0.88169 0.76339 0.19177 1.00000
  Tl1 Tl 0.80138 0.60276 0.54437 1.00000
  Tl2 Tl 0.19862 0.39724 0.04437 1.00000
  Cu1 Cu 0.55231 0.10461 0.90499 1.00000
  Cu2 Cu 0.44769 0.89539 0.40499 1.00000
  I1 I 0.34717 0.69435 0.01728 1.00000
  I2 I 0.67019 0.34037 0.87316 1.00000
  I3 I 0.49429 0.98858 0.75273 1.00000
  I4 I 0.28906 0.57812 0.70637 1.00000
  I5 I 0.96935 0.93870 0.49121 1.00000
  I6 I 0.65283 0.30565 0.51728 1.00000
  I7 I 0.32981 0.65963 0.37316 1.00000
  I8 I 0.50571 0.01142 0.25273 1.00000
  I9 I 0.71094 0.42188 0.20637 1.00000
  I10 I 0.03065 0.06130 0.99121 1.00000
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