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Ac5Se5N2

Alexandria ALEX

Alex-ID: agm005645068 · 空间群: C2/m (#12)

基础信息

化学式
Ac5Se5N2
Alex-ID
agm005645068
元素数
3
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
342.82
ų
晶胞参数 a
4.2651
Å
晶胞参数 b
7.4534
Å
晶胞参数 c
12.0630
Å
α 角
69.45
°
β 角
79.82
°
γ 角
73.37
°

组成

元素组成(原子分数)
组成信息
化学式
Ac5Se5N2
Ac
5.00 · 41.7%
Se
5.00 · 41.7%
N
2.00 · 16.7%

能量与稳定性

凸包上方能量
0.1536
eV/atom
形成能
-1.7232
eV/atom
校正后总能量
-74.5781
eV
原始总能量
-74.5780
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0003
eV
费米能级态密度
10.4846
总磁矩
0.0016
μB

其他信息

原型 ID

A2B5C5_31_spg12

分解产物

Ac3Se3N N2

计算时间

2023-06-19 04:59:49.336444

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: agm005645068).

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 agm005645068
data_agm005645068
_cell_length_a     4.26507
_cell_length_b     7.45341
_cell_length_c     12.06297
_cell_angle_alpha  69.45266
_cell_angle_beta   79.81755
_cell_angle_gamma  73.37448
_cell_volume       342.81796
_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 0.89956 0.82705 0.37383 1.00000
  Ac2 Ac 0.35055 0.50375 0.79515 1.00000
  Ac3 Ac 0.64945 0.49625 0.20485 1.00000
  Ac4 Ac 0.10044 0.17295 0.62617 1.00000
  Ac5 Ac 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.50000 0.50000 0.50000 1.00000
  Se2 Se 0.33451 0.25961 0.07138 1.00000
  Se3 Se 0.24380 0.15095 0.36146 1.00000
  Se4 Se 0.75620 0.84905 0.63854 1.00000
  Se5 Se 0.66549 0.74039 0.92862 1.00000
  N1 N 0.95740 0.28874 0.79646 1.00000
  N2 N 0.04260 0.71125 0.20354 1.00000
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