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KTlO

Alexandria ALEX

Alex-ID: agm003201840 · 空间群: C2/m (#12)

基础信息

化学式
KTlO
Alex-ID
agm003201840
元素数
3
位点数
6
空间群
C2/m (#12)
晶系
monoclinic
体积
148.70
ų
晶胞参数 a
6.8279
Å
晶胞参数 b
6.8279
Å
晶胞参数 c
6.3939
Å
α 角
73.44
°
β 角
73.44
°
γ 角
31.48
°

组成

元素组成(原子分数)
组成信息
化学式
KTlO
K
2.00 · 33.3%
O
2.00 · 33.3%
Tl
2.00 · 33.3%

能量与稳定性

凸包上方能量
0.0000
eV/atom
形成能
-1.2044
eV/atom
校正后总能量
-24.0794
eV
原始总能量
-22.6749
eV

电子结构

间接带隙
1.2261
eV
直接带隙
1.6932
eV
费米能级态密度
-0.0008
总磁矩
0.0000
μB

其他信息

原型 ID

ABC_274_spg12

分解产物

KTlO

计算时间

2021-12-03 04:19:49.548992

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: agm003201840).

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 agm003201840
data_agm003201840
_cell_length_a     6.82793
_cell_length_b     6.82793
_cell_length_c     6.39395
_cell_angle_alpha  73.43925
_cell_angle_beta   73.43925
_cell_angle_gamma  31.48374
_cell_volume       148.69639
_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 0.13157 0.13157 0.65323 1.00000
  K2 K 0.86843 0.86843 0.34677 1.00000
  O1 O 0.75006 0.75006 0.78161 1.00000
  O2 O 0.24994 0.24994 0.21839 1.00000
  Tl1 Tl 0.36185 0.36185 0.84891 1.00000
  Tl2 Tl 0.63815 0.63815 0.15109 1.00000
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