CeSc2Fe9

Alexandria ALEX

Alex-ID: agm047705358 · 空间群: P6_3/mmc (#194)

Alexandria Database API

基础信息

化学式

CeSc2Fe9

Alex-ID

agm047705358

元素数

位点数

空间群

P6_3/mmc (#194)

晶系

hexagonal

体积

341.70

Å³

晶胞参数 a

4.9573

晶胞参数 b

4.9573

晶胞参数 c

16.0554

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

CeSc2Fe9

2.00 · 8.3%

4.00 · 16.7%

18.00 · 75.0%

能量与稳定性

凸包上方能量

0.0106

eV/atom

形成能

-0.1502

eV/atom

校正后总能量

-193.1265

原始总能量

-193.1265

电子结构

间接带隙

0.0000

直接带隙

0.0102

费米能级态密度

23.5716

总磁矩

31.3108

μB

其他信息

原型 ID

AB2C9_68_spg194

分解产物

ScFe2 Fe CeFe

计算时间

2025-03-07 08:46:24

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: agm047705358).

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 agm047705358
data_agm047705358
_cell_length_a     4.95735
_cell_length_b     4.95735
_cell_length_c     16.05543
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       341.70474
_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 0.33333 0.66667 0.75000 1.00000
  Ce2 Ce 0.66667 0.33333 0.25000 1.00000
  Sc1 Sc 0.33333 0.66667 0.53499 1.00000
  Sc2 Sc 0.66667 0.33333 0.03499 1.00000
  Sc3 Sc 0.66667 0.33333 0.46501 1.00000
  Sc4 Sc 0.33333 0.66667 0.96501 1.00000
  Fe1 Fe 0.00000 0.00000 0.00000 1.00000
  Fe2 Fe 0.00000 0.00000 0.50000 1.00000
  Fe3 Fe 0.00000 0.00000 0.25000 1.00000
  Fe4 Fe 0.00000 0.00000 0.75000 1.00000
  Fe5 Fe 0.33333 0.66667 0.25000 1.00000
  Fe6 Fe 0.66667 0.33333 0.75000 1.00000
  Fe7 Fe 0.16789 0.33578 0.12196 1.00000
  Fe8 Fe 0.66422 0.83211 0.12196 1.00000
  Fe9 Fe 0.16789 0.83211 0.12196 1.00000
  Fe10 Fe 0.83211 0.66422 0.62196 1.00000
  Fe11 Fe 0.33578 0.16789 0.62196 1.00000
  Fe12 Fe 0.83211 0.16789 0.62196 1.00000
  Fe13 Fe 0.33578 0.16789 0.87804 1.00000
  Fe14 Fe 0.83211 0.66422 0.87804 1.00000
  Fe15 Fe 0.83211 0.16789 0.87804 1.00000
  Fe16 Fe 0.66422 0.83211 0.37804 1.00000
  Fe17 Fe 0.16789 0.33578 0.37804 1.00000
  Fe18 Fe 0.16789 0.83211 0.37804 1.00000

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