NpTl2(Cl2O)2

Alexandria ALEX

Alex-ID: agm030685261 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

NpTl2(Cl2O)2

Alex-ID

agm030685261

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

300.35

Å³

晶胞参数 a

6.7093

晶胞参数 b

7.7928

晶胞参数 c

7.0488

α 角

85.85

β 角

115.41

γ 角

114.52

组成

元素组成（原子分数）

组成信息

化学式

NpTl2(Cl2O)2

1.00 · 11.1%

2.00 · 22.2%

4.00 · 44.4%

2.00 · 22.2%

能量与稳定性

凸包上方能量

0.0000

eV/atom

形成能

-2.0877

eV/atom

校正后总能量

-51.3947

原始总能量

-49.9901

电子结构

间接带隙

0.3870

直接带隙

0.3904

费米能级态密度

1.4199

总磁矩

1.0005

μB

其他信息

原型 ID

AB2C2D4_264_spg12

分解产物

NpTl2(Cl2O)2

计算时间

2024-12-23 00:38:05

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: agm030685261).

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

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样式: Ball & Stick | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm030685261
data_agm030685261
_cell_length_a     6.70927
_cell_length_b     7.79282
_cell_length_c     7.04884
_cell_angle_alpha  85.85084
_cell_angle_beta   115.40890
_cell_angle_gamma  114.52219
_cell_volume       300.34922
_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 0.50000 0.00000 1.00000
  Tl1 Tl 0.96527 0.71630 0.70202 1.00000
  Tl2 Tl 0.03472 0.28370 0.29798 1.00000
  Cl1 Cl 0.85802 0.82576 0.22824 1.00000
  Cl2 Cl 0.59243 0.33761 0.35426 1.00000
  Cl3 Cl 0.14198 0.17424 0.77176 1.00000
  Cl4 Cl 0.40757 0.66239 0.64574 1.00000
  O1 O 0.71754 0.44873 0.95847 1.00000
  O2 O 0.28246 0.55127 0.04153 1.00000

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