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Ce6Cd2N

Alexandria ALEX

Alex-ID: agm005777532 · 空间群: Immm (#71)

基础信息

化学式
Ce6Cd2N
Alex-ID
agm005777532
元素数
3
位点数
18
空间群
Immm (#71)
晶系
orthorhombic
体积
442.85
ų
晶胞参数 a
6.5241
Å
晶胞参数 b
6.5715
Å
晶胞参数 c
10.3293
Å
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
Ce6Cd2N
Ce
12.00 · 66.7%
Cd
4.00 · 22.2%
N
2.00 · 11.1%

能量与稳定性

凸包上方能量
0.0695
eV/atom
形成能
-0.3883
eV/atom
校正后总能量
-97.7945
eV
原始总能量
-97.7945
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0001
eV
费米能级态密度
44.2064
总磁矩
4.8743
μB

其他信息

原型 ID

AB2C6_729_spg225

分解产物

Ce2Cd3 Ce CeN

计算时间

2023-07-09 04:50:39.565785

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: agm005777532).

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
原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm005777532
data_agm005777532
_cell_length_a     6.52413
_cell_length_b     6.57148
_cell_length_c     10.32926
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00145
_cell_angle_gamma  90.00000
_cell_volume       442.84809
_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 0.99940 0.00022 0.27479 1.00000
  Ce2 Ce 0.71406 0.73847 0.49991 1.00000
  Ce3 Ce 0.78604 0.76153 0.99999 1.00000
  Ce4 Ce 0.71396 0.26153 0.50001 1.00000
  Ce5 Ce 0.78594 0.23847 0.00009 1.00000
  Ce6 Ce 0.50060 0.50022 0.22521 1.00000
  Ce7 Ce 0.00060 0.99978 0.72521 1.00000
  Ce8 Ce 0.28594 0.26153 0.50009 1.00000
  Ce9 Ce 0.21396 0.23847 0.00001 1.00000
  Ce10 Ce 0.28604 0.73847 0.49999 1.00000
  Ce11 Ce 0.21406 0.76153 0.99991 1.00000
  Ce12 Ce 0.49940 0.49978 0.77479 1.00000
  Cd1 Cd 0.99940 0.49982 0.73974 1.00000
  Cd2 Cd 0.50060 0.99982 0.76026 1.00000
  Cd3 Cd 0.49940 0.00018 0.23974 1.00000
  Cd4 Cd 0.00060 0.50018 0.26026 1.00000
  N1 N 0.50000 0.50000 0.00000 1.00000
  N2 N 0.00000 0.00000 0.50000 1.00000
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