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Mn7Pd4Pb3

Alexandria ALEX

Alex-ID: agm008567321 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式
Mn7Pd4Pb3
Alex-ID
agm008567321
元素数
3
位点数
14
空间群
C2/m (#12)
晶系
monoclinic
体积
257.84
ų
晶胞参数 a
7.7838
Å
晶胞参数 b
7.7838
Å
晶胞参数 c
10.0094
Å
α 角
54.51
°
β 角
54.51
°
γ 角
32.25
°

组成

元素组成（原子分数）
组成信息
化学式
Mn7Pd4Pb3
Mn
7.00 · 50.0%
Pd
4.00 · 28.6%
Pb
3.00 · 21.4%

能量与稳定性

凸包上方能量
0.3218
eV/atom
形成能
0.1843
eV/atom
校正后总能量
-93.5033
eV
原始总能量
-93.5033
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0051
eV
费米能级态密度
10.4069
总磁矩
28.1933
μB

其他信息

原型 ID

A3B4C7_18_spg12

分解产物

Mn7Pd9 PdPb Mn

计算时间

2024-07-10 20:01:07.079674

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: agm008567321).

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 agm008567321
data_agm008567321
_cell_length_a     7.78385
_cell_length_b     7.78385
_cell_length_c     10.00935
_cell_angle_alpha  54.51218
_cell_angle_beta   54.51218
_cell_angle_gamma  32.24972
_cell_volume       257.83568
_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 0.31570 0.31570 0.51663 1.00000
  Mn2 Mn 0.47918 0.47918 0.83545 1.00000
  Mn3 Mn 0.83766 0.83766 0.92384 1.00000
  Mn4 Mn 0.68430 0.68430 0.48337 1.00000
  Mn5 Mn 0.16234 0.16234 0.07616 1.00000
  Mn6 Mn 0.00000 0.00000 0.00000 1.00000
  Mn7 Mn 0.52082 0.52082 0.16455 1.00000
  Pd1 Pd 0.65871 0.65871 0.23926 1.00000
  Pd2 Pd 0.34129 0.34129 0.76074 1.00000
  Pd3 Pd 0.90309 0.90309 0.32200 1.00000
  Pd4 Pd 0.09691 0.09691 0.67800 1.00000
  Pb1 Pb 0.30978 0.30978 0.20071 1.00000
  Pb2 Pb 0.69022 0.69022 0.79929 1.00000
  Pb3 Pb 0.00000 0.00000 0.50000 1.00000
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