Ce6Fe3Ni3Sb8

Alexandria ALEX

Alex-ID: agm016744517 · 空间群: C2 (#5)

Alexandria Database API

基础信息

化学式

Ce6Fe3Ni3Sb8

Alex-ID

agm016744517

元素数

位点数

空间群

C2 (#5)

晶系

monoclinic

体积

437.49

Å³

晶胞参数 a

8.2780

晶胞参数 b

8.2780

晶胞参数 c

9.5695

α 角

54.76

β 角

125.24

γ 角

109.42

组成

元素组成（原子分数）

组成信息

化学式

Ce6Fe3Ni3Sb8

6.00 · 30.0%

3.00 · 15.0%

8.00 · 40.0%

能量与稳定性

凸包上方能量

0.0669

eV/atom

形成能

-0.7058

eV/atom

校正后总能量

-125.4390

原始总能量

-125.4390

电子结构

间接带隙

0.0000

直接带隙

0.0132

费米能级态密度

22.9875

总磁矩

5.8701

μB

其他信息

原型 ID

A3B3C6D8_0_spg5

分解产物

Ce3Sb4 Ce3Ni3Sb4 Fe

计算时间

2024-12-08 08:30:13

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: agm016744517).

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 agm016744517
data_agm016744517
_cell_length_a     8.27804
_cell_length_b     8.27804
_cell_length_c     9.56953
_cell_angle_alpha  54.76493
_cell_angle_beta   125.23507
_cell_angle_gamma  109.42153
_cell_volume       437.49001
_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 0.62662 0.87704 0.62457 1.00000
  Ce2 Ce 0.87704 0.62662 0.37543 1.00000
  Ce3 Ce 0.37442 0.37442 0.50000 1.00000
  Ce4 Ce 0.12649 0.12649 0.00000 1.00000
  Ce5 Ce 0.74843 0.24802 0.12416 1.00000
  Ce6 Ce 0.24802 0.74843 0.87584 1.00000
  Fe1 Fe 0.12763 0.37550 0.12590 1.00000
  Fe2 Fe 0.37550 0.12763 0.87410 1.00000
  Fe3 Fe 0.87250 0.87250 0.50000 1.00000
  Ni1 Ni 0.62566 0.62566 0.00000 1.00000
  Ni2 Ni 0.75023 0.24979 0.62494 1.00000
  Ni3 Ni 0.24979 0.75023 0.37506 1.00000
  Sb1 Sb 0.50285 0.34304 0.25076 1.00000
  Sb2 Sb 0.15742 0.99957 0.40800 1.00000
  Sb3 Sb 0.99957 0.15742 0.59200 1.00000
  Sb4 Sb 0.34304 0.50285 0.74924 1.00000
  Sb5 Sb 0.65841 0.99937 0.90765 1.00000
  Sb6 Sb 0.49882 0.84217 0.24983 1.00000
  Sb7 Sb 0.99937 0.65841 0.09235 1.00000
  Sb8 Sb 0.84217 0.49882 0.75017 1.00000

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