K(Na2Pb)4

Alexandria ALEX

Alex-ID: agm097843692 · 空间群: Pm (#6)

Alexandria Database API

基础信息

化学式

K(Na2Pb)4

Alex-ID

agm097843692

元素数

位点数

空间群

Pm (#6)

晶系

monoclinic

体积

417.49

Å³

晶胞参数 a

11.1856

晶胞参数 b

3.7060

晶胞参数 c

11.3445

α 角

90.00

β 角

117.41

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

K(Na2Pb)4

1.00 · 7.7%

8.00 · 61.5%

4.00 · 30.8%

能量与稳定性

凸包上方能量

0.0661

eV/atom

形成能

-0.0987

eV/atom

校正后总能量

-27.7712

原始总能量

-27.7712

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

7.7190

总磁矩

0.0000

μB

其他信息

原型 ID

AB4C8_2098_spg8

分解产物

Na5Pb2 Na15Pb4 KPb

计算时间

2025-06-16 23:26:05

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: agm097843692).

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

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样式: Ball & Stick | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm097843692
data_agm097843692
_cell_length_a     11.18556
_cell_length_b     3.70604
_cell_length_c     11.34445
_cell_angle_alpha  90.00000
_cell_angle_beta   117.40669
_cell_angle_gamma  90.00000
_cell_volume       417.49169
_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 0.98585 0.00000 0.84549 1.00000
  Na1 Na 0.67670 0.00000 0.52965 1.00000
  Na2 Na 0.85433 0.00000 0.24394 1.00000
  Na3 Na 0.48809 0.00000 0.69042 1.00000
  Na4 Na 0.31487 0.00000 0.13753 1.00000
  Na5 Na 0.74138 0.50000 0.95743 1.00000
  Na6 Na 0.60464 0.50000 0.25604 1.00000
  Na7 Na 0.25796 0.50000 0.77862 1.00000
  Na8 Na 0.15968 0.00000 0.45747 1.00000
  Pb1 Pb 0.08106 0.50000 0.17588 1.00000
  Pb2 Pb 0.93394 0.50000 0.52945 1.00000
  Pb3 Pb 0.51281 0.00000 0.98705 1.00000
  Pb4 Pb 0.38871 0.50000 0.41104 1.00000

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