Th3C2N

Alexandria ALEX

Alex-ID: agm033583278 · 空间群: Fddd (#70)

Alexandria Database API

基础信息

化学式

Th3C2N

Alex-ID

agm033583278

元素数

位点数

空间群

Fddd (#70)

晶系

orthorhombic

体积

450.28

Å³

晶胞参数 a

12.4925

晶胞参数 b

11.9171

晶胞参数 c

6.4973

α 角

79.52

β 角

69.72

γ 角

30.76

组成

元素组成（原子分数）

组成信息

化学式

Th3C2N

12.00 · 50.0%

8.00 · 33.3%

4.00 · 16.7%

能量与稳定性

凸包上方能量

0.0025

eV/atom

形成能

-0.7830

eV/atom

校正后总能量

-213.4613

原始总能量

-213.4613

电子结构

间接带隙

0.0000

直接带隙

0.0128

费米能级态密度

8.0655

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C3_36_spg70

分解产物

Th2CN Th4C3N

计算时间

2024-12-05 00:14:38

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: agm033583278).

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 agm033583278
data_agm033583278
_cell_length_a     12.49253
_cell_length_b     11.91708
_cell_length_c     6.49734
_cell_angle_alpha  79.51952
_cell_angle_beta   69.72194
_cell_angle_gamma  30.75854
_cell_volume       450.27953
_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
  Th1 Th 0.16669 0.66612 0.33421 1.00000
  Th2 Th 0.66612 0.16669 0.83298 1.00000
  Th3 Th 0.08331 0.58388 0.91579 1.00000
  Th4 Th 0.58388 0.08331 0.41702 1.00000
  Th5 Th 0.99945 0.50055 0.50055 1.00000
  Th6 Th 0.50055 0.99945 0.99945 1.00000
  Th7 Th 0.41702 0.91579 0.58388 1.00000
  Th8 Th 0.91579 0.41702 0.08331 1.00000
  Th9 Th 0.83298 0.33421 0.66612 1.00000
  Th10 Th 0.33421 0.83298 0.16669 1.00000
  Th11 Th 0.25055 0.74945 0.74945 1.00000
  Th12 Th 0.74945 0.25055 0.25055 1.00000
  C1 C 0.49891 0.49891 0.00109 1.00000
  C2 C 0.91695 0.91695 0.08305 1.00000
  C3 C 0.33305 0.33305 0.16695 1.00000
  C4 C 0.75109 0.75109 0.24891 1.00000
  C5 C 0.24891 0.24891 0.75109 1.00000
  C6 C 0.16695 0.16695 0.33305 1.00000
  C7 C 0.08305 0.08305 0.91695 1.00000
  C8 C 0.00109 0.00109 0.49891 1.00000
  N1 N 0.41659 0.41659 0.58341 1.00000
  N2 N 0.83341 0.83341 0.66659 1.00000
  N3 N 0.66659 0.66659 0.83341 1.00000
  N4 N 0.58341 0.58341 0.41659 1.00000

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