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Nd2Mg3Cd

Alexandria ALEX

Alex-ID: agm005667262 · 空间群: Fmmm (#69)

基础信息

化学式
Nd2Mg3Cd
Alex-ID
agm005667262
元素数
3
位点数
12
空间群
Fmmm (#69)
晶系
orthorhombic
体积
320.82
ų
晶胞参数 a
6.2371
Å
晶胞参数 b
6.2371
Å
晶胞参数 c
9.6779
Å
α 角
100.83
°
β 角
100.83
°
γ 角
114.64
°

组成

元素组成(原子分数)
组成信息
化学式
Nd2Mg3Cd
Nd
4.00 · 33.3%
Mg
6.00 · 50.0%
Cd
2.00 · 16.7%

能量与稳定性

凸包上方能量
0.0204
eV/atom
形成能
-0.1706
eV/atom
校正后总能量
-32.5511
eV
原始总能量
-32.5511
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0134
eV
费米能级态密度
9.2237
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C3_862_spg69

分解产物

Nd4Mg3Cd Nd2(MgCd)3 NdMg3

计算时间

2023-08-22 14:07:33.934404

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: agm005667262).

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 agm005667262
data_agm005667262
_cell_length_a     6.23713
_cell_length_b     6.23713
_cell_length_c     9.67794
_cell_angle_alpha  100.82944
_cell_angle_beta   100.82944
_cell_angle_gamma  114.64071
_cell_volume       320.81945
_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
  Nd1 Nd 0.25000 0.75000 0.50000 1.00000
  Nd2 Nd 0.74878 0.74878 0.00000 1.00000
  Nd3 Nd 0.75000 0.25000 0.50000 1.00000
  Nd4 Nd 0.25122 0.25122 1.00000 1.00000
  Mg1 Mg 0.66410 0.16853 0.83262 1.00000
  Mg2 Mg 0.83147 0.33590 0.16738 1.00000
  Mg3 Mg 0.33590 0.83147 0.16738 1.00000
  Mg4 Mg 0.16853 0.66410 0.83262 1.00000
  Mg5 Mg 0.83254 0.83254 0.66508 1.00000
  Mg6 Mg 0.16746 0.16746 0.33492 1.00000
  Cd1 Cd 0.33344 0.33344 0.66689 1.00000
  Cd2 Cd 0.66656 0.66656 0.33311 1.00000
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