U2Zn2Co3

Alexandria ALEX

Alex-ID: agm009748827 · 空间群: P2_1/m (#11)

Alexandria Database API

基础信息

化学式

U2Zn2Co3

Alex-ID

agm009748827

元素数

位点数

空间群

P2_1/m (#11)

晶系

monoclinic

体积

221.41

Å³

晶胞参数 a

3.4616

晶胞参数 b

7.6368

晶胞参数 c

8.8733

α 角

109.28

β 角

89.98

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

U2Zn2Co3

4.00 · 28.6%

6.00 · 42.9%

能量与稳定性

凸包上方能量

0.1360

eV/atom

形成能

-0.0693

eV/atom

校正后总能量

-93.9783

原始总能量

-93.9783

电子结构

间接带隙

0.0000

直接带隙

0.0025

费米能级态密度

18.9171

总磁矩

1.9068

μB

其他信息

原型 ID

A2B2C3_3364_spg11

分解产物

Zn11Co2 UCo3 UCo

计算时间

2024-04-17 14:27:32.722198

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: agm009748827).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm009748827
data_agm009748827
_cell_length_a     3.46156
_cell_length_b     7.63677
_cell_length_c     8.87334
_cell_angle_alpha  109.28447
_cell_angle_beta   89.98396
_cell_angle_gamma  89.99806
_cell_volume       221.40665
_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 0.74978 0.61683 0.32100 1.00000
  U2 U 0.25022 0.38317 0.67900 1.00000
  U3 U 0.24993 0.80214 0.02628 1.00000
  U4 U 0.75007 0.19786 0.97372 1.00000
  Zn1 Zn 0.24986 0.98709 0.39265 1.00000
  Zn2 Zn 0.75014 0.01291 0.60735 1.00000
  Zn3 Zn 0.75013 0.72965 0.72275 1.00000
  Zn4 Zn 0.24987 0.27035 0.27725 1.00000
  Co1 Co 0.74967 0.26043 0.47849 1.00000
  Co2 Co 0.25033 0.73957 0.52151 1.00000
  Co3 Co 0.24989 0.46020 0.09514 1.00000
  Co4 Co 0.75011 0.53980 0.90486 1.00000
  Co5 Co 0.25010 0.99631 0.80551 1.00000
  Co6 Co 0.74990 0.00369 0.19449 1.00000

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