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U3Si4Ni7

Alexandria ALEX

Alex-ID: agm005696295 · 空间群: C2/m (#12)

基础信息

化学式
U3Si4Ni7
Alex-ID
agm005696295
元素数
3
位点数
14
空间群
C2/m (#12)
晶系
monoclinic
体积
202.35
ų
晶胞参数 a
3.9923
Å
晶胞参数 b
7.6420
Å
晶胞参数 c
7.4241
Å
α 角
70.87
°
β 角
74.40
°
γ 角
74.86
°

组成

元素组成(原子分数)
组成信息
化学式
U3Si4Ni7
U
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
0.0479
eV/atom
形成能
-0.4753
eV/atom
校正后总能量
-102.6981
eV
原始总能量
-102.6981
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0122
eV
费米能级态密度
16.4125
总磁矩
2.7572
μB

其他信息

原型 ID

A3B4C7_8_spg12

分解产物

U2SiNi3 USi3Ni5 USiNi

计算时间

2023-06-29 18:29:44.063011

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: agm005696295).

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 agm005696295
data_agm005696295
_cell_length_a     3.99231
_cell_length_b     7.64199
_cell_length_c     7.42411
_cell_angle_alpha  70.86505
_cell_angle_beta   74.40268
_cell_angle_gamma  74.85819
_cell_volume       202.34663
_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
  U1 U 0.30905 0.19528 0.18662 1.00000
  U2 U 0.69095 0.80472 0.81338 1.00000
  U3 U 0.00000 0.50000 0.50000 1.00000
  Si1 Si 0.66319 0.47918 0.19445 1.00000
  Si2 Si 0.33681 0.52082 0.80555 1.00000
  Si3 Si 0.87691 0.89941 0.34677 1.00000
  Si4 Si 0.12309 0.10059 0.65323 1.00000
  Ni1 Ni 0.31893 0.81210 0.55004 1.00000
  Ni2 Ni 0.50386 0.19627 0.79601 1.00000
  Ni3 Ni 0.86706 0.35589 0.90998 1.00000
  Ni4 Ni 0.68107 0.18790 0.44996 1.00000
  Ni5 Ni 0.13294 0.64411 0.09002 1.00000
  Ni6 Ni 0.00000 0.00000 0.00000 1.00000
  Ni7 Ni 0.49614 0.80373 0.20399 1.00000
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