Pm3Ni5C2

Alexandria ALEX

Alex-ID: agm003344461 · 空间群: Ibam (#72)

Alexandria Database API

基础信息

化学式

Pm3Ni5C2

Alex-ID

agm003344461

元素数

位点数

空间群

Ibam (#72)

晶系

orthorhombic

体积

324.98

Å³

晶胞参数 a

6.8105

晶胞参数 b

8.2950

晶胞参数 c

8.2950

α 角

51.15

β 角

65.76

γ 角

65.76

组成

元素组成（原子分数）

组成信息

化学式

Pm3Ni5C2

6.00 · 30.0%

10.00 · 50.0%

4.00 · 20.0%

能量与稳定性

凸包上方能量

0.2388

eV/atom

形成能

-0.0796

eV/atom

校正后总能量

-124.8309

原始总能量

-124.8309

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

16.4454

总磁矩

0.0000

μB

其他信息

原型 ID

A2B3C5_107_spg72

分解产物

PmNiC PmNi3

计算时间

2022-02-04 19:56:13.496898

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: agm003344461).

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 agm003344461
data_agm003344461
_cell_length_a     6.81054
_cell_length_b     8.29496
_cell_length_c     8.29496
_cell_angle_alpha  51.15364
_cell_angle_beta   65.76236
_cell_angle_gamma  65.76234
_cell_volume       324.97679
_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 0.25000 0.00000 0.00000 1.00000
  Pm2 Pm 0.75000 0.00000 0.00000 1.00000
  Pm3 Pm 0.34542 0.47516 0.83401 1.00000
  Pm4 Pm 0.65458 0.52484 0.16599 1.00000
  Pm5 Pm 0.84542 0.83401 0.47516 1.00000
  Pm6 Pm 0.15458 0.16599 0.52484 1.00000
  Ni1 Ni 0.25000 0.50000 0.50000 1.00000
  Ni2 Ni 0.75000 0.50000 0.50000 1.00000
  Ni3 Ni 0.45886 0.79114 0.79114 1.00000
  Ni4 Ni 0.04114 0.20886 0.20886 1.00000
  Ni5 Ni 0.54114 0.20886 0.20886 1.00000
  Ni6 Ni 0.95886 0.79114 0.79114 1.00000
  Ni7 Ni 0.09793 0.61714 0.18700 1.00000
  Ni8 Ni 0.90207 0.38286 0.81300 1.00000
  Ni9 Ni 0.59793 0.18700 0.61714 1.00000
  Ni10 Ni 0.40207 0.81300 0.38286 1.00000
  C1 C 0.15284 0.80395 0.89037 1.00000
  C2 C 0.84716 0.19605 0.10963 1.00000
  C3 C 0.65284 0.89037 0.80395 1.00000
  C4 C 0.34716 0.10963 0.19605 1.00000

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