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K8BaP4

Alexandria ALEX

Alex-ID: agm097359098 · 空间群: Pm (#6)

基础信息

化学式
K8BaP4
Alex-ID
agm097359098
元素数
3
位点数
13
空间群
Pm (#6)
晶系
monoclinic
体积
480.70
ų
晶胞参数 a
5.4785
Å
晶胞参数 b
9.9730
Å
晶胞参数 c
11.2206
Å
α 角
128.36
°
β 角
90.01
°
γ 角
89.98
°

组成

元素组成(原子分数)
组成信息
化学式
K8BaP4
K
8.00 · 61.5%
Ba
1.00 · 7.7%
P
4.00 · 30.8%

能量与稳定性

凸包上方能量
0.1412
eV/atom
形成能
-0.2242
eV/atom
校正后总能量
-35.2937
eV
原始总能量
-35.2937
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0069
eV
费米能级态密度
15.0015
总磁矩
2.1753
μB

其他信息

原型 ID

AB4C8_1523_spg1

分解产物

K5P4 KBaP K

计算时间

2025-06-18 03:55:02

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: agm097359098).

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 agm097359098
data_agm097359098
_cell_length_a     5.47854
_cell_length_b     9.97297
_cell_length_c     11.22064
_cell_angle_alpha  128.36333
_cell_angle_beta   90.00960
_cell_angle_gamma  89.98131
_cell_volume       480.69899
_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 0.73050 0.78756 0.28047 1.00000
  K2 K 0.73091 0.31689 0.14947 1.00000
  K3 K 0.73076 0.24046 0.55875 1.00000
  K4 K 0.73089 0.02391 0.70863 1.00000
  K5 K 0.23086 0.19651 0.30938 1.00000
  K6 K 0.23075 0.72193 0.54524 1.00000
  K7 K 0.23070 0.51101 0.74049 1.00000
  K8 K 0.23083 0.32102 0.91617 1.00000
  Ba1 Ba 0.73071 0.80567 0.89024 1.00000
  P1 P 0.23078 0.01321 0.94778 1.00000
  P2 P 0.73087 0.49921 0.92487 1.00000
  P3 P 0.73069 0.53167 0.52231 1.00000
  P4 P 0.23073 0.03096 0.50620 1.00000
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