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Pm3Si4Ni7

Alexandria ALEX

Alex-ID: agm005696325 · 空间群: C2/m (#12)

基础信息

化学式
Pm3Si4Ni7
Alex-ID
agm005696325
元素数
3
位点数
14
空间群
C2/m (#12)
晶系
monoclinic
体积
217.36
ų
晶胞参数 a
3.9235
Å
晶胞参数 b
7.7856
Å
晶胞参数 c
7.8637
Å
α 角
72.14
°
β 角
75.55
°
γ 角
75.41
°

组成

元素组成(原子分数)
组成信息
化学式
Pm3Si4Ni7
Pm
3.00 · 21.4%
Si
4.00 · 28.6%
Ni
7.00 · 50.0%

能量与稳定性

凸包上方能量
0.0873
eV/atom
形成能
-0.6126
eV/atom
校正后总能量
-85.0074
eV
原始总能量
-85.0074
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
11.0212
总磁矩
0.0000
μB

其他信息

原型 ID

A3B4C7_34_spg12

分解产物

Pm3(SiNi)4 PmSiNi4 Pm(SiNi)2

计算时间

2023-06-29 17:52:45.509022

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: agm005696325).

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 agm005696325
data_agm005696325
_cell_length_a     3.92350
_cell_length_b     7.78561
_cell_length_c     7.86375
_cell_angle_alpha  72.13754
_cell_angle_beta   75.55399
_cell_angle_gamma  75.40581
_cell_volume       217.35648
_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
  Pm1 Pm 0.32198 0.18181 0.17422 1.00000
  Pm2 Pm 0.67802 0.81819 0.82578 1.00000
  Pm3 Pm 0.00000 0.50000 0.50000 1.00000
  Si1 Si 0.66357 0.46013 0.21273 1.00000
  Si2 Si 0.33643 0.53987 0.78727 1.00000
  Si3 Si 0.88911 0.89397 0.32780 1.00000
  Si4 Si 0.11089 0.10603 0.67220 1.00000
  Ni1 Ni 0.30999 0.85332 0.52669 1.00000
  Ni2 Ni 0.49529 0.23461 0.77481 1.00000
  Ni3 Ni 0.83610 0.40636 0.92145 1.00000
  Ni4 Ni 0.69001 0.14668 0.47331 1.00000
  Ni5 Ni 0.16390 0.59364 0.07855 1.00000
  Ni6 Ni 0.00000 0.00000 0.00000 1.00000
  Ni7 Ni 0.50471 0.76539 0.22519 1.00000
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