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U2Co3CuGe4

Alexandria ALEX

Alex-ID: agm005261068 · 空间群: P-4m2 (#115)

Alexandria Database API

基础信息

化学式
U2Co3CuGe4
Alex-ID
agm005261068
元素数
4
位点数
10
空间群
P-4m2 (#115)
晶系
tetragonal
体积
161.38
ų
晶胞参数 a
4.0649
Å
晶胞参数 b
4.0649
Å
晶胞参数 c
9.7664
Å
α 角
90.00
°
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
U2Co3CuGe4
U
2.00 · 20.0%
Co
3.00 · 30.0%
Cu
1.00 · 10.0%
Ge
4.00 · 40.0%

能量与稳定性

凸包上方能量
0.0603
eV/atom
形成能
-0.2553
eV/atom
校正后总能量
-69.1303
eV
原始总能量
-69.1303
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0055
eV
费米能级态密度
16.8522
总磁矩
4.3508
μB

其他信息

原型 ID

AB2C3D4_7_spg115

分解产物

U3Co4Ge7 U3Co3Ge4 U(CoGe)2 Cu

计算时间

2023-04-21 05:16:21.152008

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: agm005261068).

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 agm005261068
data_agm005261068
_cell_length_a     4.06495
_cell_length_b     4.06495
_cell_length_c     9.76645
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       161.37875
_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 0.50000 0.00000 0.74378 1.00000
  U2 U 0.00000 0.50000 0.25622 1.00000
  Co1 Co 0.00000 0.00000 0.50000 1.00000
  Co2 Co 0.00000 0.00000 0.00000 1.00000
  Co3 Co 0.50000 0.50000 0.50000 1.00000
  Cu1 Cu 0.50000 0.50000 0.00000 1.00000
  Ge1 Ge 0.00000 0.50000 0.87315 1.00000
  Ge2 Ge 0.50000 0.00000 0.38039 1.00000
  Ge3 Ge 0.50000 0.00000 0.12685 1.00000
  Ge4 Ge 0.00000 0.50000 0.61961 1.00000
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