Ac2Th(PN3)2

Alexandria ALEX

Alex-ID: agm030307239 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式

Ac2Th(PN3)2

Alex-ID

agm030307239

元素数

位点数

空间群

C2/m (#12)

晶系

monoclinic

体积

171.24

Å³

晶胞参数 a

5.8786

晶胞参数 b

5.8786

晶胞参数 c

6.8239

α 角

61.88

β 角

118.12

γ 角

120.06

组成

元素组成（原子分数）

组成信息

化学式

Ac2Th(PN3)2

2.00 · 18.2%

1.00 · 9.1%

2.00 · 18.2%

6.00 · 54.5%

能量与稳定性

凸包上方能量

0.0000

eV/atom

形成能

-1.4443

eV/atom

校正后总能量

-90.0611

原始总能量

-90.0611

电子结构

间接带隙

1.9396

直接带隙

2.4108

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C2D6_26_spg166

分解产物

Ac2Th(PN3)2

计算时间

2025-01-26 11:58:57

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: agm030307239).

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 agm030307239
data_agm030307239
_cell_length_a     5.87858
_cell_length_b     5.87858
_cell_length_c     6.82394
_cell_angle_alpha  61.87805
_cell_angle_beta   118.12195
_cell_angle_gamma  120.06247
_cell_volume       171.24227
_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
  Ac1 Ac 0.28013 0.71987 0.80509 1.00000
  Ac2 Ac 0.71987 0.28013 0.19491 1.00000
  Th1 Th 0.50000 0.50000 0.50000 1.00000
  P1 P 0.03349 0.96651 0.18102 1.00000
  P2 P 0.96651 0.03349 0.81898 1.00000
  N1 N 0.22502 0.77498 0.35070 1.00000
  N2 N 0.28195 0.18131 0.79858 1.00000
  N3 N 0.18131 0.28195 0.20142 1.00000
  N4 N 0.71805 0.81869 0.20142 1.00000
  N5 N 0.81869 0.71805 0.79858 1.00000
  N6 N 0.77498 0.22502 0.64930 1.00000

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