TbV(ZnN2)2

Alexandria ALEX

Alex-ID: agm033451041 · 空间群: Pmn2_1 (#31)

Alexandria Database API

基础信息

化学式

TbV(ZnN2)2

Alex-ID

agm033451041

元素数

位点数

空间群

Pmn2_1 (#31)

晶系

orthorhombic

体积

211.50

Å³

晶胞参数 a

5.3302

晶胞参数 b

5.7155

晶胞参数 c

6.9424

α 角

90.00

β 角

90.00

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

TbV(ZnN2)2

2.00 · 12.5%

4.00 · 25.0%

8.00 · 50.0%

能量与稳定性

凸包上方能量

0.0000

eV/atom

形成能

-0.9162

eV/atom

校正后总能量

-110.8931

原始总能量

-110.8931

电子结构

间接带隙

2.1061

直接带隙

2.2479

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

ABC2D4_5_spg31

分解产物

TbV(ZnN2)2

计算时间

2024-09-30 16:19:51.904106

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: agm033451041).

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 agm033451041
data_agm033451041
_cell_length_a     5.33024
_cell_length_b     5.71552
_cell_length_c     6.94237
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       211.50016
_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 0.98324 0.66304 0.50000 1.00000
  Tb2 Tb 0.48324 0.33696 0.00000 1.00000
  V1 V 0.50040 0.30985 0.50000 1.00000
  V2 V 0.00040 0.69015 0.00000 1.00000
  Zn1 Zn 0.49678 0.83138 0.25329 1.00000
  Zn2 Zn 0.49678 0.83138 0.74671 1.00000
  Zn3 Zn 0.99678 0.16862 0.75329 1.00000
  Zn4 Zn 0.99678 0.16862 0.24671 1.00000
  N1 N 0.34153 0.71030 0.00000 1.00000
  N2 N 0.84153 0.28970 0.50000 1.00000
  N3 N 0.42635 0.62742 0.50000 1.00000
  N4 N 0.92635 0.37258 0.00000 1.00000
  N5 N 0.37744 0.16770 0.71474 1.00000
  N6 N 0.87744 0.83230 0.21474 1.00000
  N7 N 0.87744 0.83230 0.78526 1.00000
  N8 N 0.37744 0.16770 0.28526 1.00000

获取直接链接