导航

HEAS Data Platform · 材料科学计算数据库

Np3Tl2CdO12

Alexandria ALEX

Alex-ID: agm004492736 · 空间群: R-3m (#166)

基础信息

化学式
Np3Tl2CdO12
Alex-ID
agm004492736
元素数
4
位点数
18
空间群
R-3m (#166)
晶系
trigonal
体积
345.68
ų
晶胞参数 a
7.7313
Å
晶胞参数 b
7.7313
Å
晶胞参数 c
7.7313
Å
α 角
62.60
°
β 角
62.60
°
γ 角
62.60
°

组成

元素组成(原子分数)
组成信息
化学式
Np3Tl2CdO12
Np
3.00 · 16.7%
Tl
2.00 · 11.1%
Cd
1.00 · 5.6%
O
12.00 · 66.7%

能量与稳定性

凸包上方能量
0.0243
eV/atom
形成能
-2.6103
eV/atom
校正后总能量
-150.9628
eV
原始总能量
-142.5354
eV

电子结构

间接带隙
0.0317
eV
直接带隙
0.0317
eV
费米能级态密度
9.3906
总磁矩
1.0064
μB

其他信息

原型 ID

AB2C3D12_24_spg166

分解产物

NpTlO4 NpCdO4

计算时间

2022-06-20 17:48:14.111787

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: agm004492736).

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 agm004492736
data_agm004492736
_cell_length_a     7.73129
_cell_length_b     7.73129
_cell_length_c     7.73129
_cell_angle_alpha  62.59951
_cell_angle_beta   62.59951
_cell_angle_gamma  62.59951
_cell_volume       345.68430
_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
  Np1 Np 0.50000 0.00000 0.00000 1.00000
  Np2 Np 0.00000 0.50000 0.00000 1.00000
  Np3 Np 0.00000 0.00000 0.50000 1.00000
  Tl1 Tl 0.66203 0.66203 0.66203 1.00000
  Tl2 Tl 0.33797 0.33797 0.33797 1.00000
  Cd1 Cd 0.00000 0.00000 0.00000 1.00000
  O1 O 0.30686 0.30686 0.93569 1.00000
  O2 O 0.92436 0.92436 0.34826 1.00000
  O3 O 0.34826 0.92436 0.92436 1.00000
  O4 O 0.93569 0.30686 0.30686 1.00000
  O5 O 0.92436 0.34826 0.92436 1.00000
  O6 O 0.30686 0.93569 0.30686 1.00000
  O7 O 0.69314 0.69314 0.06431 1.00000
  O8 O 0.07564 0.07564 0.65174 1.00000
  O9 O 0.65174 0.07564 0.07564 1.00000
  O10 O 0.06431 0.69314 0.69314 1.00000
  O11 O 0.07564 0.65174 0.07564 1.00000
  O12 O 0.69314 0.06431 0.69314 1.00000
获取直接链接