Er6Cd2C

Alexandria ALEX

Alex-ID: agm005777401 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式

Er6Cd2C

Alex-ID

agm005777401

元素数

位点数

空间群

C2/m (#12)

晶系

monoclinic

体积

459.47

Å³

晶胞参数 a

6.8982

晶胞参数 b

6.8900

晶胞参数 c

9.6673

α 角

90.00

β 角

89.94

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

Er6Cd2C

12.00 · 66.7%

4.00 · 22.2%

2.00 · 11.1%

能量与稳定性

凸包上方能量

0.0000

eV/atom

形成能

-0.2805

eV/atom

校正后总能量

-81.9451

原始总能量

-81.9451

电子结构

间接带隙

0.0000

直接带隙

0.0557

费米能级态密度

6.5983

总磁矩

-0.0002

μB

其他信息

原型 ID

AB2C6_729_spg225

分解产物

Er6Cd2C

计算时间

2023-07-06 17:01:02.585579

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: agm005777401).

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 agm005777401
data_agm005777401
_cell_length_a     6.89823
_cell_length_b     6.88996
_cell_length_c     9.66725
_cell_angle_alpha  90.00000
_cell_angle_beta   89.93767
_cell_angle_gamma  90.00000
_cell_volume       459.46951
_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
  Er1 Er 0.93376 0.00017 0.25530 1.00000
  Er2 Er 0.75547 0.75569 0.53409 1.00000
  Er3 Er 0.74285 0.74592 0.96595 1.00000
  Er4 Er 0.75715 0.24592 0.53405 1.00000
  Er5 Er 0.74453 0.25569 0.96591 1.00000
  Er6 Er 0.56624 0.50017 0.24470 1.00000
  Er7 Er 0.06624 0.99983 0.74470 1.00000
  Er8 Er 0.24453 0.24431 0.46591 1.00000
  Er9 Er 0.25715 0.25408 0.03405 1.00000
  Er10 Er 0.24285 0.75408 0.46595 1.00000
  Er11 Er 0.25547 0.74431 0.03409 1.00000
  Er12 Er 0.43376 0.49983 0.75530 1.00000
  Cd1 Cd 0.99613 0.50078 0.74884 1.00000
  Cd2 Cd 0.50387 0.00078 0.75116 1.00000
  Cd3 Cd 0.49613 0.99922 0.24884 1.00000
  Cd4 Cd 0.00387 0.49922 0.25116 1.00000
  C1 C 0.50000 0.50000 0.00000 1.00000
  C2 C 0.00000 0.00000 0.50000 1.00000

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