Er12Bi5C2

Alexandria ALEX

Alex-ID: agm003370707 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式

Er12Bi5C2

Alex-ID

agm003370707

元素数

位点数

空间群

C2/m (#12)

晶系

monoclinic

体积

566.34

Å³

晶胞参数 a

7.5934

晶胞参数 b

9.3008

晶胞参数 c

9.2195

α 角

106.09

β 角

90.00

γ 角

114.09

组成

元素组成（原子分数）

组成信息

化学式

Er12Bi5C2

12.00 · 63.2%

5.00 · 26.3%

2.00 · 10.5%

能量与稳定性

凸包上方能量

0.1846

eV/atom

形成能

-0.3869

eV/atom

校正后总能量

-99.9578

原始总能量

-99.9578

电子结构

间接带隙

0.0000

直接带隙

0.0058

费米能级态密度

21.1572

总磁矩

2.6728

μB

其他信息

原型 ID

A2B5C12_71_spg12

分解产物

Er3BiC Er5Bi3C Er

计算时间

2022-02-06 14:45:07.674570

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: agm003370707).

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 agm003370707
data_agm003370707
_cell_length_a     7.59337
_cell_length_b     9.30080
_cell_length_c     9.21947
_cell_angle_alpha  106.09088
_cell_angle_beta   90.00000
_cell_angle_gamma  114.09246
_cell_volume       566.34189
_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 0.00170 0.00340 0.16764 1.00000
  Er2 Er 0.09076 0.70621 0.92154 1.00000
  Er3 Er 0.61545 0.70621 0.92154 1.00000
  Er4 Er 0.13012 0.72550 0.44746 1.00000
  Er5 Er 0.59538 0.72550 0.44746 1.00000
  Er6 Er 0.49488 0.98976 0.81448 1.00000
  Er7 Er 0.50512 0.01024 0.18552 1.00000
  Er8 Er 0.86988 0.27450 0.55254 1.00000
  Er9 Er 0.40462 0.27450 0.55254 1.00000
  Er10 Er 0.90924 0.29379 0.07846 1.00000
  Er11 Er 0.38455 0.29379 0.07846 1.00000
  Er12 Er 0.99830 0.99660 0.83236 1.00000
  Bi1 Bi 0.28802 0.57604 0.64968 1.00000
  Bi2 Bi 0.31260 0.62521 0.15484 1.00000
  Bi3 Bi 0.00000 0.00000 0.50000 1.00000
  Bi4 Bi 0.68740 0.37479 0.84516 1.00000
  Bi5 Bi 0.71198 0.42396 0.35032 1.00000
  C1 C 0.73911 0.00000 0.00000 1.00000
  C2 C 0.26089 1.00000 1.00000 1.00000

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