Fe(B6C11)2

Alexandria ALEX

Alex-ID: agm070938293 · 空间群: P6/mmm (#191)

Alexandria Database API

基础信息

化学式

Fe(B6C11)2

Alex-ID

agm070938293

元素数

位点数

空间群

P6/mmm (#191)

晶系

hexagonal

体积

262.37

Å³

晶胞参数 a

7.5095

晶胞参数 b

7.5095

晶胞参数 c

5.3723

α 角

90.00

β 角

90.00

γ 角

120.00

组成

元素组成（原子分数）

组成信息

化学式

Fe(B6C11)2

1.00 · 2.9%

12.00 · 34.3%

22.00 · 62.9%

能量与稳定性

凸包上方能量

0.7271

eV/atom

形成能

0.6651

eV/atom

校正后总能量

-268.2386

原始总能量

-268.2386

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

13.0286

总磁矩

4.0809

μB

其他信息

原型 ID

AB12C22_0_spg191

分解产物

FeB2 B4C C

计算时间

2024-07-18 16:12:33.606680

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: agm070938293).

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 agm070938293
data_agm070938293
_cell_length_a     7.50948
_cell_length_b     7.50948
_cell_length_c     5.37232
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       262.36880
_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
  Fe1 Fe 0.00000 0.00000 0.50000 1.00000
  B1 B 0.41448 0.20724 0.22138 1.00000
  B2 B 0.58552 0.79276 0.77862 1.00000
  B3 B 0.79276 0.20724 0.22138 1.00000
  B4 B 0.20724 0.79276 0.77862 1.00000
  B5 B 0.79276 0.58552 0.22138 1.00000
  B6 B 0.20724 0.41448 0.77862 1.00000
  B7 B 0.58552 0.79276 0.22138 1.00000
  B8 B 0.41448 0.20724 0.77862 1.00000
  B9 B 0.20724 0.79276 0.22138 1.00000
  B10 B 0.79276 0.20724 0.77862 1.00000
  B11 B 0.20724 0.41448 0.22138 1.00000
  B12 B 0.79276 0.58552 0.77862 1.00000
  C1 C 0.39550 0.00000 0.35172 1.00000
  C2 C 0.60450 0.00000 0.64828 1.00000
  C3 C 0.00000 0.39550 0.35172 1.00000
  C4 C 0.00000 0.60450 0.64828 1.00000
  C5 C 0.60450 0.60450 0.35172 1.00000
  C6 C 0.39550 0.39550 0.64828 1.00000
  C7 C 0.60450 0.00000 0.35172 1.00000
  C8 C 0.39550 0.00000 0.64828 1.00000
  C9 C 0.00000 0.60450 0.35172 1.00000
  C10 C 0.00000 0.39550 0.64828 1.00000
  C11 C 0.39550 0.39550 0.35172 1.00000
  C12 C 0.60450 0.60450 0.64828 1.00000
  C13 C 0.33333 0.66667 0.12788 1.00000
  C14 C 0.66667 0.33333 0.87212 1.00000
  C15 C 0.66667 0.33333 0.12788 1.00000
  C16 C 0.33333 0.66667 0.87212 1.00000
  C17 C 0.22530 0.11265 0.00000 1.00000
  C18 C 0.77470 0.88735 0.00000 1.00000
  C19 C 0.88735 0.11265 0.00000 1.00000
  C20 C 0.11265 0.88735 0.00000 1.00000
  C21 C 0.88735 0.77470 0.00000 1.00000
  C22 C 0.11265 0.22530 0.00000 1.00000

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