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Mn4NbPb3N8

Alexandria ALEX

Alex-ID: agm044207643 · 空间群: R-3m (#166)

基础信息

化学式
Mn4NbPb3N8
Alex-ID
agm044207643
元素数
4
位点数
16
空间群
R-3m (#166)
晶系
trigonal
体积
197.28
ų
晶胞参数 a
6.5077
Å
晶胞参数 b
6.5077
Å
晶胞参数 c
6.5077
Å
α 角
60.55
°
β 角
60.55
°
γ 角
60.55
°

组成

元素组成(原子分数)
组成信息
化学式
Mn4NbPb3N8
Mn
4.00 · 25.0%
Nb
1.00 · 6.3%
Pb
3.00 · 18.8%
N
8.00 · 50.0%

能量与稳定性

凸包上方能量
0.5505
eV/atom
形成能
0.1313
eV/atom
校正后总能量
-119.3923
eV
原始总能量
-119.3923
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
4.8365
总磁矩
13.4813
μB

其他信息

原型 ID

AB3C4D8_20_spg12

分解产物

MnN Nb5N6 Pb PbN2

计算时间

2024-10-15 06:45:58.499461

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: agm044207643).

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 agm044207643
data_agm044207643
_cell_length_a     6.50771
_cell_length_b     6.50771
_cell_length_c     6.50771
_cell_angle_alpha  60.54566
_cell_angle_beta   60.54566
_cell_angle_gamma  60.54566
_cell_volume       197.28390
_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
  Mn1 Mn 0.50000 0.50000 0.50000 1.00000
  Mn2 Mn 0.50000 0.00000 0.00000 1.00000
  Mn3 Mn 0.00000 0.50000 0.00000 1.00000
  Mn4 Mn 0.00000 0.00000 0.50000 1.00000
  Nb1 Nb 0.00000 0.00000 0.00000 1.00000
  Pb1 Pb 0.50000 0.00000 0.50000 1.00000
  Pb2 Pb 0.50000 0.50000 0.00000 1.00000
  Pb3 Pb 0.00000 0.50000 0.50000 1.00000
  N1 N 0.24087 0.24087 0.80467 1.00000
  N2 N 0.24087 0.80467 0.24087 1.00000
  N3 N 0.22599 0.22599 0.22599 1.00000
  N4 N 0.80467 0.24087 0.24087 1.00000
  N5 N 0.19533 0.75913 0.75913 1.00000
  N6 N 0.77401 0.77401 0.77401 1.00000
  N7 N 0.75913 0.19533 0.75913 1.00000
  N8 N 0.75913 0.75913 0.19533 1.00000
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