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Th3Np4Cd

Alexandria ALEX

Alex-ID: agm012968581 · 空间群: P2_1/m (#11)

基础信息

化学式
Th3Np4Cd
Alex-ID
agm012968581
元素数
3
位点数
16
空间群
P2_1/m (#11)
晶系
monoclinic
体积
410.24
ų
晶胞参数 a
3.4471
Å
晶胞参数 b
10.8186
Å
晶胞参数 c
11.4291
Å
α 角
74.26
°
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
Th3Np4Cd
Th
6.00 · 37.5%
Np
8.00 · 50.0%
Cd
2.00 · 12.5%

能量与稳定性

凸包上方能量
0.2583
eV/atom
形成能
0.2254
eV/atom
校正后总能量
-146.3013
eV
原始总能量
-146.3013
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0005
eV
费米能级态密度
38.1869
总磁矩
0.2334
μB

其他信息

原型 ID

AB3C4_1488_spg11

分解产物

Th Np ThCd2

计算时间

2024-05-28 21:41:24.073552

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: agm012968581).

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 agm012968581
data_agm012968581
_cell_length_a     3.44707
_cell_length_b     10.81865
_cell_length_c     11.42908
_cell_angle_alpha  74.26305
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       410.24383
_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
  Th1 Th 0.25000 0.62729 0.24659 1.00000
  Th2 Th 0.75000 0.63977 0.99225 1.00000
  Th3 Th 0.25000 0.36023 0.00775 1.00000
  Th4 Th 0.75000 0.37271 0.75341 1.00000
  Th5 Th 0.25000 0.35848 0.49584 1.00000
  Th6 Th 0.75000 0.64152 0.50416 1.00000
  Np1 Np 0.75000 0.91994 0.26736 1.00000
  Np2 Np 0.25000 0.08058 0.23281 1.00000
  Np3 Np 0.75000 0.08133 0.98014 1.00000
  Np4 Np 0.25000 0.91867 0.01986 1.00000
  Np5 Np 0.75000 0.91942 0.76719 1.00000
  Np6 Np 0.25000 0.08006 0.73264 1.00000
  Np7 Np 0.25000 0.91915 0.51842 1.00000
  Np8 Np 0.75000 0.08085 0.48158 1.00000
  Cd1 Cd 0.75000 0.34438 0.25270 1.00000
  Cd2 Cd 0.25000 0.65562 0.74730 1.00000
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