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Pa3In3Ni2

Alexandria ALEX

Alex-ID: agm002348890 · 空间群: C2/m (#12)

基础信息

化学式
Pa3In3Ni2
Alex-ID
agm002348890
元素数
3
位点数
8
空间群
C2/m (#12)
晶系
monoclinic
体积
173.70
ų
晶胞参数 a
4.6656
Å
晶胞参数 b
4.8144
Å
晶胞参数 c
8.6912
Å
α 角
111.68
°
β 角
105.56
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Pa3In3Ni2
Ni
2.00 · 25.0%
Pa
3.00 · 37.5%
In
3.00 · 37.5%

能量与稳定性

凸包上方能量
0.1218
eV/atom
形成能
-0.1559
eV/atom
校正后总能量
-49.6202
eV
原始总能量
-49.6202
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0089
eV
费米能级态密度
9.8938
总磁矩
0.1266
μB

其他信息

原型 ID

A2B3C3_15_spg12

分解产物

Pa2InNi2 Pa7In PaIn3

计算时间

2019-02-07 08:07:24

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: agm002348890).

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 agm002348890
data_agm002348890
_cell_length_a     4.66562
_cell_length_b     4.81439
_cell_length_c     8.69121
_cell_angle_alpha  111.67859
_cell_angle_beta   105.55561
_cell_angle_gamma  89.99744
_cell_volume       173.69724
_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
  Ni1 Ni 0.77748 0.73909 0.55415 1.00000
  Ni2 Ni 0.22252 0.26093 0.44585 1.00000
  Pa1 Pa 0.84274 0.30688 0.68520 1.00000
  Pa2 Pa 0.15726 0.69312 0.31480 1.00000
  Pa3 Pa 0.00000 0.00000 0.00000 1.00000
  In1 In 0.36095 0.81900 0.72145 1.00000
  In2 In 0.50000 0.49999 1.00000 1.00000
  In3 In 0.63905 0.18097 0.27854 1.00000
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