Ce6Si7Br3

Alexandria ALEX

Alex-ID: agm008106964 · 空间群: Pmmn (#59)

Alexandria Database API

基础信息

化学式

Ce6Si7Br3

Alex-ID

agm008106964

元素数

位点数

空间群

Pmmn (#59)

晶系

orthorhombic

体积

776.12

Å³

晶胞参数 a

4.0347

晶胞参数 b

11.6778

晶胞参数 c

16.4724

α 角

90.00

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

Ce6Si7Br3

12.00 · 37.5%

14.00 · 43.8%

6.00 · 18.8%

能量与稳定性

凸包上方能量

0.0240

eV/atom

形成能

-0.9614

eV/atom

校正后总能量

-187.9303

原始总能量

-187.9303

电子结构

间接带隙

0.0000

直接带隙

0.0011

费米能级态密度

65.3071

总磁矩

9.9850

μB

其他信息

原型 ID

A3B6C7_0_spg59

分解产物

Ce3Si4 CeSiBr

计算时间

2025-02-03 06:37:13

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: agm008106964).

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 agm008106964
data_agm008106964
_cell_length_a     4.03472
_cell_length_b     11.67779
_cell_length_c     16.47238
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       776.12290
_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 0.15655 0.00000 1.00000
  Ce2 Ce 0.50000 0.84345 0.50000 1.00000
  Ce3 Ce 0.00000 0.13966 0.25685 1.00000
  Ce4 Ce 0.50000 0.86034 0.24315 1.00000
  Ce5 Ce 0.00000 0.13966 0.74315 1.00000
  Ce6 Ce 0.50000 0.86034 0.75685 1.00000
  Ce7 Ce 0.00000 0.43332 0.38003 1.00000
  Ce8 Ce 0.50000 0.56668 0.11997 1.00000
  Ce9 Ce 0.00000 0.43332 0.61997 1.00000
  Ce10 Ce 0.50000 0.56668 0.88003 1.00000
  Ce11 Ce 0.00000 0.13984 0.50000 1.00000
  Ce12 Ce 0.50000 0.86016 0.00000 1.00000
  Si1 Si 0.50000 0.34610 0.50000 1.00000
  Si2 Si 0.00000 0.65390 0.00000 1.00000
  Si3 Si 0.00000 0.92897 0.37542 1.00000
  Si4 Si 0.50000 0.07103 0.12458 1.00000
  Si5 Si 0.00000 0.92897 0.62458 1.00000
  Si6 Si 0.50000 0.07103 0.87542 1.00000
  Si7 Si 0.50000 0.24503 0.37371 1.00000
  Si8 Si 0.00000 0.75497 0.12629 1.00000
  Si9 Si 0.50000 0.24503 0.62629 1.00000
  Si10 Si 0.00000 0.75497 0.87371 1.00000
  Si11 Si 0.50000 0.04004 0.37772 1.00000
  Si12 Si 0.00000 0.95996 0.12228 1.00000
  Si13 Si 0.00000 0.95996 0.87772 1.00000
  Si14 Si 0.50000 0.04004 0.62228 1.00000
  Br1 Br 0.00000 0.38939 0.19161 1.00000
  Br2 Br 0.50000 0.61061 0.30839 1.00000
  Br3 Br 0.50000 0.36252 0.00000 1.00000
  Br4 Br 0.00000 0.63748 0.50000 1.00000
  Br5 Br 0.00000 0.38939 0.80839 1.00000
  Br6 Br 0.50000 0.61061 0.69161 1.00000

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