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K4Ba2TiP4

Alexandria ALEX

Alex-ID: agm020079988 · 空间群: Cc (#9)

Alexandria Database API

基础信息

化学式
K4Ba2TiP4
Alex-ID
agm020079988
元素数
4
位点数
22
空间群
Cc (#9)
晶系
monoclinic
体积
716.77
ų
晶胞参数 a
10.2116
Å
晶胞参数 b
10.2116
Å
晶胞参数 c
7.9298
Å
α 角
88.98
°
β 角
88.98
°
γ 角
119.85
°

组成

元素组成（原子分数）
组成信息
化学式
K4Ba2TiP4
K
8.00 · 36.4%
Ba
4.00 · 18.2%
Ti
2.00 · 9.1%
P
8.00 · 36.4%

能量与稳定性

凸包上方能量
0.0000
eV/atom
形成能
-0.7286
eV/atom
校正后总能量
-91.6065
eV
原始总能量
-91.6065
eV

电子结构

间接带隙
1.2012
eV
直接带隙
1.2012
eV
费米能级态密度
-0.0046
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C4D4_82_spg1

分解产物

K4Ba2TiP4

计算时间

2024-09-13 12:45:04.629019

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: agm020079988).

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 agm020079988
data_agm020079988
_cell_length_a     10.21161
_cell_length_b     10.21161
_cell_length_c     7.92982
_cell_angle_alpha  88.98323
_cell_angle_beta   88.98323
_cell_angle_gamma  119.84589
_cell_volume       716.77443
_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 0.05583 0.52687 0.60843 1.00000
  K2 K 0.52687 0.05583 0.10843 1.00000
  K3 K 0.27579 0.13369 0.80908 1.00000
  K4 K 0.87215 0.72968 0.76210 1.00000
  K5 K 0.86189 0.14503 0.78615 1.00000
  K6 K 0.72968 0.87215 0.26210 1.00000
  K7 K 0.13369 0.27579 0.30908 1.00000
  K8 K 0.14503 0.86189 0.28615 1.00000
  Ba1 Ba 0.46622 0.93786 0.60167 1.00000
  Ba2 Ba 0.46535 0.52487 0.61006 1.00000
  Ba3 Ba 0.93786 0.46622 0.10167 1.00000
  Ba4 Ba 0.52487 0.46535 0.11006 1.00000
  Ti1 Ti 0.66814 0.33594 0.50287 1.00000
  Ti2 Ti 0.33594 0.66814 0.00287 1.00000
  P1 P 0.66773 0.34686 0.81024 1.00000
  P2 P 0.34686 0.66773 0.31024 1.00000
  P3 P 0.59145 0.79025 0.88238 1.00000
  P4 P 0.20580 0.40474 0.91571 1.00000
  P5 P 0.20288 0.79198 0.90179 1.00000
  P6 P 0.40474 0.20580 0.41571 1.00000
  P7 P 0.79025 0.59145 0.38238 1.00000
  P8 P 0.79198 0.20288 0.40179 1.00000
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