Ca5(PbN3)2

Alexandria ALEX

Alex-ID: agm005251745 · 空间群: C2/c (#15)

Alexandria Database API

基础信息

化学式

Ca5(PbN3)2

Alex-ID

agm005251745

元素数

位点数

空间群

C2/c (#15)

晶系

monoclinic

体积

502.85

Å³

晶胞参数 a

6.4377

晶胞参数 b

6.4377

晶胞参数 c

14.6265

α 角

89.45

β 角

89.45

γ 角

56.06

组成

元素组成（原子分数）

组成信息

化学式

Ca5(PbN3)2

10.00 · 38.5%

4.00 · 15.4%

12.00 · 46.2%

能量与稳定性

凸包上方能量

0.3405

eV/atom

形成能

-0.4036

eV/atom

校正后总能量

-140.7761

原始总能量

-140.7761

电子结构

间接带隙

0.5432

直接带隙

0.5432

费米能级态密度

-0.5119

总磁矩

-0.0001

μB

其他信息

原型 ID

A2B5C6_33_spg15

分解产物

Ca2PbN Pb CaN2

计算时间

2023-05-10 15:27:13.852067

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: agm005251745).

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 agm005251745
data_agm005251745
_cell_length_a     6.43767
_cell_length_b     6.43767
_cell_length_c     14.62649
_cell_angle_alpha  89.45270
_cell_angle_beta   89.45270
_cell_angle_gamma  56.05752
_cell_volume       502.85168
_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
  Ca1 Ca 0.59667 0.40333 0.25000 1.00000
  Ca2 Ca 0.40333 0.59667 0.75000 1.00000
  Ca3 Ca 0.16475 0.60233 0.55157 1.00000
  Ca4 Ca 0.39767 0.83525 0.94843 1.00000
  Ca5 Ca 0.83525 0.39767 0.44843 1.00000
  Ca6 Ca 0.60233 0.16475 0.05157 1.00000
  Ca7 Ca 0.92459 0.77165 0.21669 1.00000
  Ca8 Ca 0.22835 0.07541 0.28331 1.00000
  Ca9 Ca 0.07541 0.22835 0.78331 1.00000
  Ca10 Ca 0.77165 0.92459 0.71669 1.00000
  Pb1 Pb 0.04507 0.33268 0.08495 1.00000
  Pb2 Pb 0.66732 0.95493 0.41505 1.00000
  Pb3 Pb 0.95493 0.66732 0.91505 1.00000
  Pb4 Pb 0.33268 0.04507 0.58495 1.00000
  N1 N 0.29991 0.35059 0.18215 1.00000
  N2 N 0.64941 0.70009 0.31785 1.00000
  N3 N 0.70009 0.64941 0.81785 1.00000
  N4 N 0.35059 0.29991 0.68215 1.00000
  N5 N 0.74423 0.73912 0.05182 1.00000
  N6 N 0.26088 0.25577 0.44818 1.00000
  N7 N 0.25577 0.26088 0.94818 1.00000
  N8 N 0.73912 0.74423 0.55182 1.00000
  N9 N 0.92942 0.11365 0.14877 1.00000
  N10 N 0.88635 0.07058 0.35123 1.00000
  N11 N 0.07058 0.88635 0.85123 1.00000
  N12 N 0.11365 0.92942 0.64877 1.00000

获取直接链接