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CeMgNi

Alexandria ALEX

Alex-ID: agm005642636 · 空间群: Pmma (#51)

基础信息

化学式
CeMgNi
Alex-ID
agm005642636
元素数
3
位点数
18
空间群
Pmma (#51)
晶系
orthorhombic
体积
376.44
ų
晶胞参数 a
3.8112
Å
晶胞参数 b
7.5905
Å
晶胞参数 c
13.0124
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
CeMgNi
Ce
6.00 · 33.3%
Mg
6.00 · 33.3%
Ni
6.00 · 33.3%

能量与稳定性

凸包上方能量
0.0333
eV/atom
形成能
-0.2293
eV/atom
校正后总能量
-84.0020
eV
原始总能量
-84.0020
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0092
eV
费米能级态密度
29.8535
总磁矩
2.7286
μB

其他信息

原型 ID

ABC_9681_spg51

分解产物

Mg CeNi

计算时间

2023-06-17 21:01:13.257959

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: agm005642636).

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 agm005642636
data_agm005642636
_cell_length_a     3.81125
_cell_length_b     7.59045
_cell_length_c     13.01241
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       376.43733
_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 0.22003 0.95840 1.00000
  Ce2 Ce 0.00000 0.77997 0.04160 1.00000
  Ce3 Ce 0.00000 0.22003 0.54160 1.00000
  Ce4 Ce 0.00000 0.77997 0.45840 1.00000
  Ce5 Ce 0.00000 0.14025 0.25000 1.00000
  Ce6 Ce 0.00000 0.85975 0.75000 1.00000
  Mg1 Mg 0.50000 0.43760 0.12656 1.00000
  Mg2 Mg 0.50000 0.56240 0.87344 1.00000
  Mg3 Mg 0.50000 0.43760 0.37344 1.00000
  Mg4 Mg 0.50000 0.56240 0.62656 1.00000
  Mg5 Mg 0.50000 0.79230 0.25000 1.00000
  Mg6 Mg 0.50000 0.20770 0.75000 1.00000
  Ni1 Ni 0.50000 0.06131 0.09673 1.00000
  Ni2 Ni 0.50000 0.93869 0.90327 1.00000
  Ni3 Ni 0.50000 0.06131 0.40327 1.00000
  Ni4 Ni 0.50000 0.93869 0.59673 1.00000
  Ni5 Ni 0.00000 0.55706 0.25000 1.00000
  Ni6 Ni 0.00000 0.44294 0.75000 1.00000
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