Ce3CrSi7

Alexandria ALEX

Alex-ID: agm005992298 · 空间群: Cmcm (#63)

Alexandria Database API

基础信息

化学式

Ce3CrSi7

Alex-ID

agm005992298

元素数

位点数

空间群

Cmcm (#63)

晶系

orthorhombic

体积

416.28

Å³

晶胞参数 a

3.9968

晶胞参数 b

9.7112

晶胞参数 c

10.9597

α 角

90.00

β 角

90.00

γ 角

101.88

组成

元素组成（原子分数）

组成信息

化学式

Ce3CrSi7

6.00 · 27.3%

2.00 · 9.1%

14.00 · 63.6%

能量与稳定性

凸包上方能量

0.1539

eV/atom

形成能

-0.4526

eV/atom

校正后总能量

-140.7293

原始总能量

-140.7293

电子结构

间接带隙

0.0000

直接带隙

0.0072

费米能级态密度

25.6700

总磁矩

5.8507

μB

其他信息

原型 ID

AB3C7_168_spg63

分解产物

CeSi2 Cr3Si CrSi2

计算时间

2023-08-14 00:08:07.223100

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: agm005992298).

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 agm005992298
data_agm005992298
_cell_length_a     3.99677
_cell_length_b     9.71125
_cell_length_c     10.95969
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  101.87520
_cell_volume       416.28155
_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 0.10701 0.21402 0.44966 1.00000
  Ce2 Ce 0.89299 0.78598 0.55034 1.00000
  Ce3 Ce 0.23933 0.47867 0.75000 1.00000
  Ce4 Ce 0.76067 0.52133 0.25000 1.00000
  Ce5 Ce 0.10701 0.21402 0.05034 1.00000
  Ce6 Ce 0.89299 0.78598 0.94966 1.00000
  Cr1 Cr 0.94752 0.89504 0.25000 1.00000
  Cr2 Cr 0.05248 0.10496 0.75000 1.00000
  Si1 Si 0.39748 0.79495 0.75000 1.00000
  Si2 Si 0.60252 0.20505 0.25000 1.00000
  Si3 Si 0.49613 0.99226 0.38724 1.00000
  Si4 Si 0.50387 0.00774 0.61276 1.00000
  Si5 Si 0.50387 0.00774 0.88724 1.00000
  Si6 Si 0.49613 0.99226 0.11276 1.00000
  Si7 Si 0.37411 0.74822 0.35386 1.00000
  Si8 Si 0.62589 0.25178 0.64614 1.00000
  Si9 Si 0.26993 0.53986 0.46078 1.00000
  Si10 Si 0.73007 0.46014 0.53922 1.00000
  Si11 Si 0.73007 0.46014 0.96078 1.00000
  Si12 Si 0.26993 0.53986 0.03922 1.00000
  Si13 Si 0.37411 0.74822 0.14614 1.00000
  Si14 Si 0.62589 0.25178 0.85386 1.00000

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