CePr2(CoGe)6

Alexandria ALEX

Alex-ID: agm020439679 · 空间群: I4/mmm (#139)

Alexandria Database API

基础信息

化学式

CePr2(CoGe)6

Alex-ID

agm020439679

元素数

位点数

空间群

I4/mmm (#139)

晶系

tetragonal

体积

251.50

Å³

晶胞参数 a

15.4130

晶胞参数 b

15.4130

晶胞参数 c

15.4130

α 角

164.81

β 角

164.81

γ 角

21.55

组成

元素组成（原子分数）

组成信息

化学式

CePr2(CoGe)6

1.00 · 6.7%

2.00 · 13.3%

6.00 · 40.0%

能量与稳定性

凸包上方能量

0.0007

eV/atom

形成能

-0.5738

eV/atom

校正后总能量

-94.5562

原始总能量

-94.5562

电子结构

间接带隙

0.0000

直接带隙

0.0058

费米能级态密度

14.1790

总磁矩

1.6783

μB

其他信息

原型 ID

AB2C6D6_22_spg139

分解产物

Ce(CoGe)2 Pr(CoGe)2

计算时间

2025-01-08 05:22:17

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: agm020439679).

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 agm020439679
data_agm020439679
_cell_length_a     15.41295
_cell_length_b     15.41295
_cell_length_c     15.41295
_cell_angle_alpha  164.80501
_cell_angle_beta   164.80501
_cell_angle_gamma  21.55290
_cell_volume       251.50051
_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
  Ce1 Ce 0.00000 0.00000 0.00000 1.00000
  Pr1 Pr 0.33448 0.33448 0.00000 1.00000
  Pr2 Pr 0.66552 0.66552 0.00000 1.00000
  Co1 Co 0.91866 0.41866 0.50000 1.00000
  Co2 Co 0.25000 0.75000 0.50000 1.00000
  Co3 Co 0.58134 0.08134 0.50000 1.00000
  Co4 Co 0.41866 0.91866 0.50000 1.00000
  Co5 Co 0.75000 0.25000 0.50000 1.00000
  Co6 Co 0.08134 0.58134 0.50000 1.00000
  Ge1 Ge 0.45658 0.45658 0.00000 1.00000
  Ge2 Ge 0.78903 0.78903 0.00000 1.00000
  Ge3 Ge 0.12079 0.12079 0.00000 1.00000
  Ge4 Ge 0.87921 0.87921 0.00000 1.00000
  Ge5 Ge 0.21097 0.21097 0.00000 1.00000
  Ge6 Ge 0.54342 0.54342 0.00000 1.00000

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