TbNp2N3

Alexandria ALEX

Alex-ID: agm032162326 · 空间群: Fddd (#70)

Alexandria Database API

基础信息

化学式

TbNp2N3

Alex-ID

agm032162326

元素数

位点数

空间群

Fddd (#70)

晶系

orthorhombic

体积

354.15

Å³

晶胞参数 a

11.4969

晶胞参数 b

10.9630

晶胞参数 c

6.0090

α 角

79.45

β 角

69.63

γ 角

30.92

组成

元素组成（原子分数）

组成信息

化学式

TbNp2N3

4.00 · 16.7%

8.00 · 33.3%

12.00 · 50.0%

能量与稳定性

凸包上方能量

0.0195

eV/atom

形成能

-1.4652

eV/atom

校正后总能量

-252.6497

原始总能量

-252.6497

电子结构

间接带隙

0.0000

直接带隙

0.0002

费米能级态密度

45.7615

总磁矩

27.4528

μB

其他信息

原型 ID

AB2C3_2914_spg15

分解产物

Tb5NpN6 NpN

计算时间

2025-04-15 07:45:33

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: agm032162326).

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 agm032162326
data_agm032162326
_cell_length_a     11.49694
_cell_length_b     10.96296
_cell_length_c     6.00900
_cell_angle_alpha  79.45356
_cell_angle_beta   69.62706
_cell_angle_gamma  30.91938
_cell_volume       354.15447
_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 0.91682 0.91682 0.08318 1.00000
  Tb2 Tb 0.33318 0.33318 0.16682 1.00000
  Tb3 Tb 0.16682 0.16682 0.33318 1.00000
  Tb4 Tb 0.08318 0.08318 0.91682 1.00000
  Np1 Np 0.00072 0.00072 0.49928 1.00000
  Np2 Np 0.41595 0.41595 0.58405 1.00000
  Np3 Np 0.83405 0.83405 0.66595 1.00000
  Np4 Np 0.24928 0.24928 0.75072 1.00000
  Np5 Np 0.75072 0.75072 0.24928 1.00000
  Np6 Np 0.66595 0.66595 0.83405 1.00000
  Np7 Np 0.58405 0.58405 0.41595 1.00000
  Np8 Np 0.49928 0.49928 0.00072 1.00000
  N1 N 0.66793 0.16888 0.82424 1.00000
  N2 N 0.16888 0.66793 0.33896 1.00000
  N3 N 0.58207 0.08112 0.42576 1.00000
  N4 N 0.08112 0.58207 0.91104 1.00000
  N5 N 0.50819 0.99181 0.99181 1.00000
  N6 N 0.99181 0.50819 0.50819 1.00000
  N7 N 0.91104 0.42576 0.08112 1.00000
  N8 N 0.42576 0.91104 0.58207 1.00000
  N9 N 0.33896 0.82424 0.16888 1.00000
  N10 N 0.82424 0.33896 0.66793 1.00000
  N11 N 0.74181 0.25819 0.25819 1.00000
  N12 N 0.25819 0.74181 0.74181 1.00000

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