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K2TiPbO5

Alexandria ALEX

Alex-ID: agm005149797 · 空间群: Cmc2_1 (#36)

基础信息

化学式
K2TiPbO5
Alex-ID
agm005149797
元素数
4
位点数
18
空间群
Cmc2_1 (#36)
晶系
orthorhombic
体积
297.01
ų
晶胞参数 a
3.4040
Å
晶胞参数 b
7.0143
Å
晶胞参数 c
12.8228
Å
α 角
90.00
°
β 角
90.00
°
γ 角
104.04
°

组成

元素组成(原子分数)
组成信息
化学式
K2TiPbO5
K
4.00 · 22.2%
Ti
2.00 · 11.1%
Pb
2.00 · 11.1%
O
10.00 · 55.6%

能量与稳定性

凸包上方能量
0.0286
eV/atom
形成能
-2.2711
eV/atom
校正后总能量
-118.0776
eV
原始总能量
-111.0547
eV

电子结构

间接带隙
1.4294
eV
直接带隙
1.6468
eV
费米能级态密度
-0.0004
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D5_217_spg36

分解产物

KO4 K2Ti2O5 K(PbO2)4 K2TiO3

计算时间

2023-01-17 13:38:50.832364

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: agm005149797).

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 agm005149797
data_agm005149797
_cell_length_a     3.40396
_cell_length_b     7.01433
_cell_length_c     12.82284
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  104.04260
_cell_volume       297.01491
_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 0.84021 0.68042 0.79179 1.00000
  K2 K 0.08104 0.16207 0.68204 1.00000
  K3 K 0.15979 0.31958 0.29179 1.00000
  K4 K 0.91896 0.83793 0.18204 1.00000
  Ti1 Ti 0.51063 0.02126 0.94919 1.00000
  Ti2 Ti 0.48937 0.97874 0.44919 1.00000
  Pb1 Pb 0.77877 0.55753 0.52246 1.00000
  Pb2 Pb 0.22123 0.44247 0.02246 1.00000
  O1 O 0.38264 0.76529 0.99857 1.00000
  O2 O 0.68398 0.36796 0.91858 1.00000
  O3 O 0.49334 0.98668 0.81435 1.00000
  O4 O 0.27477 0.54954 0.63557 1.00000
  O5 O 0.95169 0.90338 0.51142 1.00000
  O6 O 0.61736 0.23471 0.49857 1.00000
  O7 O 0.31602 0.63204 0.41858 1.00000
  O8 O 0.50666 0.01332 0.31435 1.00000
  O9 O 0.72523 0.45046 0.13557 1.00000
  O10 O 0.04831 0.09662 0.01142 1.00000
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