Ac4Pb2N

Alexandria ALEX

Alex-ID: agm003449366 · 空间群: P2_1/m (#11)

Alexandria Database API

基础信息

化学式

Ac4Pb2N

Alex-ID

agm003449366

元素数

位点数

空间群

P2_1/m (#11)

晶系

monoclinic

体积

514.04

Å³

晶胞参数 a

7.3043

晶胞参数 b

7.4808

晶胞参数 c

10.0363

α 角

90.00

β 角

110.39

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

Ac4Pb2N

8.00 · 57.1%

4.00 · 28.6%

2.00 · 14.3%

能量与稳定性

凸包上方能量

0.0266

eV/atom

形成能

-0.7578

eV/atom

校正后总能量

-74.2149

原始总能量

-74.2149

电子结构

间接带隙

0.0000

直接带隙

0.0163

费米能级态密度

7.1174

总磁矩

1.2740

μB

其他信息

原型 ID

AB2C4_1015_spg11

分解产物

Ac5Pb3N Ac AcN

计算时间

2022-02-18 09:44:41.846405

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: agm003449366).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm003449366
data_agm003449366
_cell_length_a     7.30431
_cell_length_b     7.48084
_cell_length_c     10.03631
_cell_angle_alpha  90.00000
_cell_angle_beta   110.39278
_cell_angle_gamma  90.00000
_cell_volume       514.03653
_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
  Ac1 Ac 0.50867 0.50245 0.27239 1.00000
  Ac2 Ac 0.11970 0.75000 0.94472 1.00000
  Ac3 Ac 0.88030 0.25000 0.05528 1.00000
  Ac4 Ac 0.50867 0.99755 0.27239 1.00000
  Ac5 Ac 0.92607 0.25000 0.65008 1.00000
  Ac6 Ac 0.49133 0.00245 0.72761 1.00000
  Ac7 Ac 0.49133 0.49755 0.72761 1.00000
  Ac8 Ac 0.07393 0.75000 0.34992 1.00000
  Pb1 Pb 0.69591 0.75000 0.03823 1.00000
  Pb2 Pb 0.30409 0.25000 0.96177 1.00000
  Pb3 Pb 0.19930 0.25000 0.41705 1.00000
  Pb4 Pb 0.80070 0.75000 0.58295 1.00000
  N1 N 0.28439 0.75000 0.20442 1.00000
  N2 N 0.71561 0.25000 0.79558 1.00000

获取直接链接