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Ac3Nd2Cd3

Alexandria ALEX

Alex-ID: agm005577832 · 空间群: Immm (#71)

基础信息

化学式
Ac3Nd2Cd3
Alex-ID
agm005577832
元素数
3
位点数
8
空间群
Immm (#71)
晶系
orthorhombic
体积
273.95
ų
晶胞参数 a
3.9978
Å
晶胞参数 b
5.8006
Å
晶胞参数 c
12.3277
Å
α 角
103.61
°
β 角
99.33
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Ac3Nd2Cd3
Ac
3.00 · 37.5%
Nd
2.00 · 25.0%
Cd
3.00 · 37.5%

能量与稳定性

凸包上方能量
0.0086
eV/atom
形成能
-0.2199
eV/atom
校正后总能量
-26.4001
eV
原始总能量
-26.4001
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
9.5641
总磁矩
0.0001
μB

其他信息

原型 ID

A2B3C3_16_spg71

分解产物

NdCd Ac AcCd

计算时间

2023-06-05 13:14:21.365456

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: agm005577832).

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 agm005577832
data_agm005577832
_cell_length_a     3.99777
_cell_length_b     5.80055
_cell_length_c     12.32767
_cell_angle_alpha  103.60728
_cell_angle_beta   99.33149
_cell_angle_gamma  90.00000
_cell_volume       273.95156
_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
  Ac1 Ac 0.37682 0.37682 0.75363 1.00000
  Ac2 Ac 0.62318 0.62318 0.24637 1.00000
  Ac3 Ac 0.50000 0.00000 0.00000 1.00000
  Nd1 Nd 0.26503 0.76503 0.53006 1.00000
  Nd2 Nd 0.73497 0.23497 0.46994 1.00000
  Cd1 Cd 0.87580 0.87580 0.75159 1.00000
  Cd2 Cd 0.00000 0.50000 0.00000 1.00000
  Cd3 Cd 0.12420 0.12420 0.24841 1.00000
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