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U4Ga3Ni

Alexandria ALEX

Alex-ID: agm047872071 · 空间群: Pmm2 (#25)

基础信息

化学式
U4Ga3Ni
Alex-ID
agm047872071
元素数
3
位点数
8
空间群
Pmm2 (#25)
晶系
orthorhombic
体积
141.48
ų
晶胞参数 a
2.8222
Å
晶胞参数 b
4.6066
Å
晶胞参数 c
10.8822
Å
α 角
89.99
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
U4Ga3Ni
U
4.00 · 50.0%
Ga
3.00 · 37.5%
Ni
1.00 · 12.5%

能量与稳定性

凸包上方能量
0.0424
eV/atom
形成能
-0.1776
eV/atom
校正后总能量
-61.4453
eV
原始总能量
-61.4453
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0078
eV
费米能级态密度
12.9528
总磁矩
0.7011
μB

其他信息

原型 ID

AB3C4_37_spg47

分解产物

U2Ga3Ni U2Ga UGaNi

计算时间

2024-09-27 03:29:12.540223

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: agm047872071).

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

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样式: Ball & Stick
原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm047872071
data_agm047872071
_cell_length_a     2.82223
_cell_length_b     4.60662
_cell_length_c     10.88215
_cell_angle_alpha  89.99394
_cell_angle_beta   90.00042
_cell_angle_gamma  89.99802
_cell_volume       141.47788
_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 0.68936 0.55517 0.71890 1.00000
  U2 U 0.68918 0.55564 0.20560 1.00000
  U3 U 0.68925 0.05522 0.83312 1.00000
  U4 U 0.68927 0.05545 0.32253 1.00000
  Ga1 Ga 0.18954 0.55533 0.46074 1.00000
  Ga2 Ga 0.18921 0.05520 0.58048 1.00000
  Ga3 Ga 0.18902 0.05569 0.07417 1.00000
  Ni1 Ni 0.19053 0.55566 0.96857 1.00000
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