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Ac2Pa(AsN)2

Alexandria ALEX

Alex-ID: agm017264964 · 空间群: C2/m (#12)

基础信息

化学式
Ac2Pa(AsN)2
Alex-ID
agm017264964
元素数
4
位点数
7
空间群
C2/m (#12)
晶系
monoclinic
体积
166.16
ų
晶胞参数 a
4.2778
Å
晶胞参数 b
6.6127
Å
晶胞参数 c
7.2561
Å
α 角
60.13
°
β 角
72.87
°
γ 角
71.12
°

组成

元素组成(原子分数)
组成信息
化学式
Ac2Pa(AsN)2
Ac
2.00 · 28.6%
Pa
1.00 · 14.3%
As
2.00 · 28.6%
N
2.00 · 28.6%

能量与稳定性

凸包上方能量
0.0779
eV/atom
形成能
-1.5214
eV/atom
校正后总能量
-53.5690
eV
原始总能量
-53.5690
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
1.7475
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C2D2_66_spg71

分解产物

Pa7N12 AcN2 AcAs AsN

计算时间

2025-05-20 09:27:00

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: agm017264964).

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
原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm017264964
data_agm017264964
_cell_length_a     4.27775
_cell_length_b     6.61272
_cell_length_c     7.25606
_cell_angle_alpha  60.12527
_cell_angle_beta   72.86833
_cell_angle_gamma  71.11757
_cell_volume       166.16304
_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 0.80057 0.66749 0.73145 1.00000
  Ac2 Ac 0.19943 0.33251 0.26855 1.00000
  Pa1 Pa 0.00000 0.00000 0.00000 1.00000
  As1 As 0.46394 0.74139 0.33058 1.00000
  As2 As 0.53606 0.25861 0.66942 1.00000
  N1 N 0.82006 0.27264 0.08743 1.00000
  N2 N 0.17994 0.72736 0.91257 1.00000
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