Tb4NpO10

Alexandria ALEX

Alex-ID: agm005995353 · 空间群: I4/m (#87)

Alexandria Database API

基础信息

化学式

Tb4NpO10

Alex-ID

agm005995353

元素数

位点数

空间群

I4/m (#87)

晶系

tetragonal

体积

194.07

Å³

晶胞参数 a

5.3333

晶胞参数 b

6.5954

晶胞参数 c

6.5954

α 角

80.59

β 角

66.15

γ 角

66.15

组成

元素组成（原子分数）

组成信息

化学式

Tb4NpO10

4.00 · 26.7%

1.00 · 6.7%

10.00 · 66.7%

能量与稳定性

凸包上方能量

0.0570

eV/atom

形成能

-3.5883

eV/atom

校正后总能量

-134.8769

原始总能量

-127.8540

电子结构

间接带隙

0.0000

直接带隙

0.0058

费米能级态密度

8.8828

总磁矩

0.5816

μB

其他信息

原型 ID

AB4C10_7_spg87

分解产物

Tb6NpO12 TbNpO5 TbO2

计算时间

2023-08-08 11:28:37.429078

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: agm005995353).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm005995353
data_agm005995353
_cell_length_a     5.33329
_cell_length_b     6.59537
_cell_length_c     6.59537
_cell_angle_alpha  80.59134
_cell_angle_beta   66.15146
_cell_angle_gamma  66.15145
_cell_volume       194.06742
_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
  Tb1 Tb 0.40123 0.79783 0.39970 1.00000
  Tb2 Tb 0.80094 0.60030 0.79783 1.00000
  Tb3 Tb 0.19906 0.39970 0.20217 1.00000
  Tb4 Tb 0.59877 0.20217 0.60030 1.00000
  Np1 Np 0.00000 0.00000 0.00000 1.00000
  O1 O 0.25000 0.50000 0.50000 1.00000
  O2 O 0.66823 0.28256 0.91077 1.00000
  O3 O 0.04922 0.08923 0.28256 1.00000
  O4 O 0.42100 0.91077 0.71744 1.00000
  O5 O 0.86155 0.71744 0.08923 1.00000
  O6 O 0.33177 0.71744 0.08923 1.00000
  O7 O 0.75000 0.50000 0.50000 1.00000
  O8 O 0.13845 0.28256 0.91077 1.00000
  O9 O 0.57900 0.08923 0.28256 1.00000
  O10 O 0.95078 0.91077 0.71744 1.00000

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