In3Pb3N5

Alexandria ALEX

Alex-ID: agm005291491 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

In3Pb3N5

Alex-ID

agm005291491

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

423.80

Å³

晶胞参数 a

6.3121

晶胞参数 b

6.9622

晶胞参数 c

9.9555

α 角

76.27

β 角

86.86

γ 角

86.40

组成

元素组成（原子分数）

组成信息

化学式

In3Pb3N5

6.00 · 27.3%

10.00 · 45.5%

能量与稳定性

凸包上方能量

0.3103

eV/atom

形成能

0.2502

eV/atom

校正后总能量

-112.8884

原始总能量

-112.8884

电子结构

间接带隙

0.9450

直接带隙

1.0447

费米能级态密度

-0.0382

总磁矩

0.0000

μB

其他信息

原型 ID

A3B3C5_48_spg2

分解产物

PbN2 Pb InN

计算时间

2023-05-09 02:46:37.770575

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: agm005291491).

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 agm005291491
data_agm005291491
_cell_length_a     6.31209
_cell_length_b     6.96223
_cell_length_c     9.95552
_cell_angle_alpha  76.26805
_cell_angle_beta   86.85768
_cell_angle_gamma  86.39907
_cell_volume       423.80371
_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
  In1 In 0.13679 0.69182 0.94425 1.00000
  In2 In 0.86321 0.30818 0.05575 1.00000
  In3 In 0.28365 0.03859 0.58609 1.00000
  In4 In 0.71635 0.96141 0.41391 1.00000
  In5 In 0.84663 0.08499 0.74856 1.00000
  In6 In 0.15337 0.91501 0.25144 1.00000
  Pb1 Pb 0.21667 0.57912 0.57070 1.00000
  Pb2 Pb 0.78333 0.42088 0.42930 1.00000
  Pb3 Pb 0.35584 0.18900 0.89192 1.00000
  Pb4 Pb 0.64416 0.81100 0.10808 1.00000
  Pb5 Pb 0.27054 0.35638 0.26122 1.00000
  Pb6 Pb 0.72946 0.64362 0.73878 1.00000
  N1 N 0.07903 0.81169 0.72411 1.00000
  N2 N 0.92097 0.18831 0.27589 1.00000
  N3 N 0.04150 0.28357 0.59635 1.00000
  N4 N 0.95850 0.71643 0.40365 1.00000
  N5 N 0.21343 0.37801 0.03177 1.00000
  N6 N 0.78657 0.62199 0.96823 1.00000
  N7 N 0.61894 0.97357 0.63188 1.00000
  N8 N 0.38106 0.02643 0.36812 1.00000
  N9 N 0.72091 0.11452 0.94917 1.00000
  N10 N 0.27909 0.88548 0.05083 1.00000

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