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NpTl2Cd2O6

Alexandria ALEX

Alex-ID: agm004580997 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式
NpTl2Cd2O6
Alex-ID
agm004580997
元素数
4
位点数
11
空间群
C2/m (#12)
晶系
monoclinic
体积
196.96
ų
晶胞参数 a
5.8443
Å
晶胞参数 b
5.8443
Å
晶胞参数 c
6.9248
Å
α 角
99.17
°
β 角
99.17
°
γ 角
118.74
°

组成

元素组成（原子分数）
组成信息
化学式
NpTl2Cd2O6
Np
1.00 · 9.1%
Tl
2.00 · 18.2%
Cd
2.00 · 18.2%
O
6.00 · 54.5%

能量与稳定性

凸包上方能量
0.0602
eV/atom
形成能
-1.9305
eV/atom
校正后总能量
-70.5049
eV
原始总能量
-66.2912
eV

电子结构

间接带隙
0.6832
eV
直接带隙
0.7099
eV
费米能级态密度
-0.1934
总磁矩
1.0000
μB

其他信息

原型 ID

AB2C2D6_25_spg12

分解产物

NpTl2O4 CdO

计算时间

2022-06-24 11:01:26.450198

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: agm004580997).

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 agm004580997
data_agm004580997
_cell_length_a     5.84426
_cell_length_b     5.84426
_cell_length_c     6.92477
_cell_angle_alpha  99.17193
_cell_angle_beta   99.17193
_cell_angle_gamma  118.74480
_cell_volume       196.96022
_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 0.00000 0.00000 0.50000 1.00000
  Tl1 Tl 0.82669 0.17331 0.00000 1.00000
  Tl2 Tl 0.17331 0.82669 0.00000 1.00000
  Cd1 Cd 0.33659 0.66341 0.50000 1.00000
  Cd2 Cd 0.66341 0.33659 0.50000 1.00000
  O1 O 0.76852 0.76852 0.68125 1.00000
  O2 O 0.05712 0.35772 0.67663 1.00000
  O3 O 0.23148 0.23148 0.31875 1.00000
  O4 O 0.35772 0.05712 0.67663 1.00000
  O5 O 0.94288 0.64228 0.32337 1.00000
  O6 O 0.64228 0.94288 0.32337 1.00000
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