La2Co12Ge7

Alexandria ALEX

Alex-ID: agm005659440 · 空间群: P-6 (#174)

Alexandria Database API

基础信息

化学式

La2Co12Ge7

Alex-ID

agm005659440

元素数

位点数

空间群

P-6 (#174)

晶系

hexagonal

体积

295.06

Å³

晶胞参数 a

3.8322

晶胞参数 b

9.4290

晶胞参数 c

9.4290

α 角

120.00

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

La2Co12Ge7

2.00 · 9.5%

12.00 · 57.1%

7.00 · 33.3%

能量与稳定性

凸包上方能量

0.0522

eV/atom

形成能

-0.2876

eV/atom

校正后总能量

-133.7020

原始总能量

-133.7019

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

16.8969

总磁矩

3.7153

μB

其他信息

原型 ID

A2B7C12_1_spg174

分解产物

CoGe La(CoGe)2 Co

计算时间

2023-06-21 06:44:41.322205

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: agm005659440).

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 agm005659440
data_agm005659440
_cell_length_a     3.83221
_cell_length_b     9.42903
_cell_length_c     9.42903
_cell_angle_alpha  119.99999
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       295.06301
_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
  La1 La 0.50000 0.00000 0.00000 1.00000
  La2 La 0.00000 0.66667 0.33333 1.00000
  Co1 Co 0.50000 0.90682 0.61331 1.00000
  Co2 Co 0.50000 0.70649 0.09318 1.00000
  Co3 Co 0.50000 0.38669 0.29351 1.00000
  Co4 Co 0.50000 0.23058 0.77058 1.00000
  Co5 Co 0.50000 0.54000 0.76942 1.00000
  Co6 Co 0.50000 0.22942 0.46000 1.00000
  Co7 Co 0.00000 0.05555 0.53354 1.00000
  Co8 Co 0.00000 0.47799 0.94445 1.00000
  Co9 Co 0.00000 0.46646 0.52201 1.00000
  Co10 Co 0.00000 0.77500 0.72065 1.00000
  Co11 Co 0.00000 0.94565 0.22500 1.00000
  Co12 Co 0.00000 0.27935 0.05435 1.00000
  Ge1 Ge 0.00000 0.33333 0.66667 1.00000
  Ge2 Ge 0.00000 0.05427 0.77712 1.00000
  Ge3 Ge 0.00000 0.72285 0.94573 1.00000
  Ge4 Ge 0.00000 0.22288 0.27715 1.00000
  Ge5 Ge 0.50000 0.63053 0.57061 1.00000
  Ge6 Ge 0.50000 0.94008 0.36947 1.00000
  Ge7 Ge 0.50000 0.42939 0.05992 1.00000

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