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Np3Sn8Ir3

Alexandria ALEX

Alex-ID: agm008348128 · 空间群: Immm (#71)

基础信息

化学式
Np3Sn8Ir3
Alex-ID
agm008348128
元素数
3
位点数
14
空间群
Immm (#71)
晶系
orthorhombic
体积
335.06
ų
晶胞参数 a
8.9999
Å
晶胞参数 b
8.9999
Å
晶胞参数 c
8.9999
Å
α 角
151.70
°
β 角
92.54
°
γ 角
94.31
°

组成

元素组成(原子分数)
组成信息
化学式
Np3Sn8Ir3
Np
3.00 · 21.4%
Sn
8.00 · 57.1%
Ir
3.00 · 21.4%

能量与稳定性

凸包上方能量
0.2221
eV/atom
形成能
-0.0519
eV/atom
校正后总能量
-98.1540
eV
原始总能量
-98.1540
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
26.7956
总磁矩
11.6243
μB

其他信息

原型 ID

A3B3C8_26_spg71

分解产物

NpSnIr NpSn3 Sn2Ir

计算时间

2024-03-11 11:05:40.336096

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: agm008348128).

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 agm008348128
data_agm008348128
_cell_length_a     8.99990
_cell_length_b     8.99990
_cell_length_c     8.99990
_cell_angle_alpha  151.70071
_cell_angle_beta   92.53819
_cell_angle_gamma  94.31452
_cell_volume       335.05984
_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
  Np1 Np 0.50000 0.50000 0.00000 1.00000
  Np2 Np 0.83151 0.83151 0.00000 1.00000
  Np3 Np 0.16849 0.16849 0.00000 1.00000
  Sn1 Sn 0.93333 0.62996 0.30337 1.00000
  Sn2 Sn 0.06667 0.37004 0.69663 1.00000
  Sn3 Sn 0.32659 0.62996 0.69663 1.00000
  Sn4 Sn 0.67341 0.37004 0.30337 1.00000
  Sn5 Sn 0.23329 0.86248 0.37080 1.00000
  Sn6 Sn 0.76671 0.13752 0.62920 1.00000
  Sn7 Sn 0.49168 0.86248 0.62920 1.00000
  Sn8 Sn 0.50832 0.13752 0.37080 1.00000
  Ir1 Ir 0.00000 0.50000 0.50000 1.00000
  Ir2 Ir 0.16517 0.00000 0.16517 1.00000
  Ir3 Ir 0.83483 0.00000 0.83483 1.00000
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